REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dvo_1_D DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GXXAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.150 177.300 -0.250 0.000 1.155 2 P CA 0.000 62.848 63.100 -0.419 0.000 0.800 2 P CB 0.000 31.547 31.700 -0.256 0.000 0.726 3 F N 0.840 120.670 119.950 -0.201 0.000 2.069 3 F HA -0.054 4.476 4.527 0.004 0.000 0.298 3 F C 0.829 176.592 175.800 -0.062 0.000 1.113 3 F CA 1.832 59.743 58.000 -0.148 0.000 1.214 3 F CB -0.410 38.563 39.000 -0.045 0.000 0.978 3 F HN 0.256 nan 8.300 nan 0.000 0.474 4 T N 1.397 115.926 114.554 -0.041 0.000 2.794 4 T HA 0.049 4.402 4.350 0.005 0.000 0.296 4 T C -0.810 173.874 174.700 -0.025 0.000 0.949 4 T CA -0.221 61.834 62.100 -0.075 0.000 1.101 4 T CB -0.024 68.858 68.868 0.025 0.000 0.905 4 T HN 0.157 nan 8.240 nan 0.000 0.516 5 Y N 2.918 123.168 120.300 -0.084 0.000 2.890 5 Y HA 0.127 4.680 4.550 0.005 0.000 0.341 5 Y C 0.709 176.614 175.900 0.008 0.000 1.269 5 Y CA 0.749 58.858 58.100 0.015 0.000 1.517 5 Y CB 0.398 38.835 38.460 -0.038 0.000 1.314 5 Y HN 0.571 nan 8.280 nan 0.000 0.622 6 S N 6.307 121.655 115.700 -0.586 0.000 2.775 6 S HA 0.341 4.814 4.470 0.005 0.000 0.277 6 S C 0.545 174.861 174.600 -0.473 0.000 1.156 6 S CA -0.765 57.219 58.200 -0.360 0.000 1.081 6 S CB 0.054 63.112 63.200 -0.236 0.000 1.054 6 S HN 0.780 nan 8.310 nan 0.000 0.482 7 I N 3.471 123.891 120.570 -0.249 0.000 2.151 7 I HA -0.189 3.983 4.170 0.005 0.000 0.243 7 I C 2.609 178.617 176.117 -0.183 0.000 1.080 7 I CA 1.722 62.900 61.300 -0.203 0.000 1.339 7 I CB -0.112 37.809 38.000 -0.131 0.000 1.039 7 I HN 0.769 nan 8.210 nan 0.000 0.409 8 E N 1.173 121.296 120.200 -0.129 0.000 2.031 8 E HA -0.259 4.094 4.350 0.005 0.000 0.193 8 E C 2.313 178.871 176.600 -0.069 0.000 0.994 8 E CA 1.364 57.714 56.400 -0.084 0.000 0.800 8 E CB -0.106 29.555 29.700 -0.065 0.000 0.752 8 E HN 0.480 nan 8.360 nan 0.000 0.447 9 A N 0.221 122.985 122.820 -0.092 0.000 1.978 9 A HA -0.182 4.141 4.320 0.005 0.000 0.220 9 A C 2.345 179.961 177.584 0.053 0.000 1.170 9 A CA 2.061 54.066 52.037 -0.053 0.000 0.636 9 A CB -0.863 18.044 19.000 -0.156 0.000 0.810 9 A HN 0.345 nan 8.150 nan 0.000 0.448 10 T N -0.959 113.594 114.554 -0.001 0.000 2.812 10 T HA -0.079 4.274 4.350 0.005 0.000 0.264 10 T C 2.068 176.816 174.700 0.079 0.000 1.042 10 T CA 1.184 63.293 62.100 0.015 0.000 1.140 10 T CB -0.198 68.569 68.868 -0.170 0.000 0.870 10 T HN 0.474 nan 8.240 nan 0.000 0.445 11 R N 1.073 121.594 120.500 0.034 0.000 2.127 11 R HA -0.055 4.288 4.340 0.005 0.000 0.238 11 R C 1.980 178.329 176.300 0.082 0.000 1.134 11 R CA 1.170 57.323 56.100 0.088 0.000 0.975 11 R CB -0.189 30.132 30.300 0.034 0.000 0.865 11 R HN 0.273 nan 8.270 nan 0.000 0.447 12 N N 0.326 119.057 118.700 0.052 0.000 2.459 12 N HA -0.023 4.720 4.740 0.005 0.000 0.181 12 N C 0.214 175.758 175.510 0.056 0.000 1.046 12 N CA 0.472 53.547 53.050 0.041 0.000 0.904 12 N CB 0.022 38.520 38.487 0.018 0.000 0.964 12 N HN 0.128 nan 8.380 nan 0.000 0.444 13 L N 1.117 122.391 121.223 0.084 0.000 2.453 13 L HA 0.140 4.483 4.340 0.005 0.000 0.272 13 L C 0.739 177.644 176.870 0.058 0.000 1.182 13 L CA -0.577 54.314 54.840 0.085 0.000 0.858 13 L CB 0.345 42.471 42.059 0.112 0.000 1.120 13 L HN 0.042 nan 8.230 nan 0.000 0.474 14 A N 2.870 125.714 122.820 0.040 0.000 2.386 14 A HA 0.191 4.514 4.320 0.005 0.000 0.248 14 A C 1.332 178.922 177.584 0.011 0.000 1.082 14 A CA -0.197 51.853 52.037 0.021 0.000 0.789 14 A CB 0.392 19.403 19.000 0.017 0.000 1.025 14 A HN 0.883 nan 8.150 nan 0.000 0.490 15 T N 0.978 115.525 114.554 -0.011 0.000 2.699 15 T HA -0.186 4.167 4.350 0.005 0.000 0.268 15 T C 1.944 176.637 174.700 -0.013 0.000 1.036 15 T CA 2.455 64.533 62.100 -0.037 0.000 1.147 15 T CB -0.513 68.325 68.868 -0.050 0.000 0.862 15 T HN 1.036 nan 8.240 nan 0.000 0.446 16 T N -0.223 114.332 114.554 0.001 0.000 3.160 16 T HA 0.100 4.452 4.350 0.005 0.000 0.257 16 T C 1.359 176.074 174.700 0.024 0.000 1.147 16 T CA 0.669 62.776 62.100 0.012 0.000 1.064 16 T CB -0.196 68.677 68.868 0.010 0.000 0.949 16 T HN 0.452 nan 8.240 nan 0.000 0.526 17 E N 0.102 120.320 120.200 0.030 0.000 2.476 17 E HA 0.200 4.553 4.350 0.005 0.000 0.199 17 E C 0.595 177.228 176.600 0.054 0.000 1.021 17 E CA -0.389 56.039 56.400 0.047 0.000 0.907 17 E CB 0.431 30.164 29.700 0.055 0.000 0.974 17 E HN 0.471 nan 8.360 nan 0.000 0.489 18 R N 0.059 120.584 120.500 0.042 0.000 2.679 18 R HA 0.068 4.411 4.340 0.005 0.000 0.268 18 R C 0.646 176.977 176.300 0.051 0.000 1.044 18 R CA -0.340 55.788 56.100 0.047 0.000 1.105 18 R CB 0.568 30.890 30.300 0.035 0.000 0.989 18 R HN 0.182 nan 8.270 nan 0.000 0.447 19 C N 2.107 121.424 119.300 0.029 0.000 2.467 19 C HA 0.123 4.586 4.460 0.005 0.000 0.279 19 C C 0.889 175.934 174.990 0.092 0.000 1.347 19 C CA -0.044 58.992 59.018 0.030 0.000 1.748 19 C CB -0.211 27.500 27.740 -0.049 0.000 1.977 19 C HN 0.516 nan 8.230 nan 0.000 0.501 20 I N 1.920 122.574 120.570 0.140 0.000 2.353 20 I HA 0.324 4.497 4.170 0.005 0.000 0.293 20 I C -0.282 175.980 176.117 0.242 0.000 0.992 20 I CA -0.020 61.421 61.300 0.235 0.000 1.268 20 I CB 0.523 38.706 38.000 0.305 0.000 1.387 20 I HN 0.255 nan 8.210 nan 0.000 0.478 21 Q N 3.816 123.741 119.800 0.209 0.000 2.333 21 Q HA 0.251 4.593 4.340 0.005 0.000 0.265 21 Q C -0.867 175.196 176.000 0.104 0.000 0.989 21 Q CA -0.707 55.179 55.803 0.138 0.000 0.842 21 Q CB 2.452 31.235 28.738 0.075 0.000 1.262 21 Q HN 0.439 nan 8.270 nan 0.000 0.451 22 D N 2.997 123.431 120.400 0.057 0.000 2.325 22 D HA 0.152 4.795 4.640 0.005 0.000 0.251 22 D C 0.475 176.651 176.300 -0.207 0.000 1.196 22 D CA -0.224 53.656 54.000 -0.200 0.000 0.866 22 D CB 0.388 41.103 40.800 -0.143 0.000 1.101 22 D HN 0.606 nan 8.370 nan 0.000 0.476 23 I N 0.738 121.128 120.570 -0.301 0.000 3.654 23 I HA 0.333 4.506 4.170 0.005 0.000 0.337 23 I C 1.134 177.106 176.117 -0.243 0.000 1.568 23 I CA -0.690 60.487 61.300 -0.204 0.000 1.115 23 I CB 0.371 38.292 38.000 -0.132 0.000 1.300 23 I HN 0.067 nan 8.210 nan 0.000 0.471 24 R N 0.929 121.230 120.500 -0.331 0.000 2.148 24 R HA 0.037 4.380 4.340 0.005 0.000 0.227 24 R C 1.379 177.582 176.300 -0.162 0.000 1.103 24 R CA 1.148 57.079 56.100 -0.282 0.000 0.983 24 R CB -0.105 29.997 30.300 -0.330 0.000 0.874 24 R HN 0.496 nan 8.270 nan 0.000 0.451 25 N N -0.244 118.378 118.700 -0.130 0.000 2.356 25 N HA 0.038 4.781 4.740 0.005 0.000 0.178 25 N C -0.134 175.334 175.510 -0.070 0.000 1.075 25 N CA 0.467 53.467 53.050 -0.083 0.000 0.889 25 N CB 0.954 39.404 38.487 -0.062 0.000 0.999 25 N HN 0.040 nan 8.380 nan 0.000 0.464 26 A N 2.361 125.133 122.820 -0.080 0.000 3.150 26 A HA 0.338 4.661 4.320 0.005 0.000 0.328 26 A C -2.215 175.329 177.584 -0.066 0.000 1.104 26 A CA -1.189 50.811 52.037 -0.062 0.000 0.937 26 A CB 0.122 19.091 19.000 -0.052 0.000 1.073 26 A HN -0.052 nan 8.150 nan 0.000 0.497 27 P HA 0.229 nan 4.420 nan 0.000 0.271 27 P C -0.326 176.946 177.300 -0.047 0.000 1.233 27 P CA 0.106 63.167 63.100 -0.064 0.000 0.789 27 P CB 1.104 32.769 31.700 -0.058 0.000 0.951 28 V N 2.289 122.178 119.914 -0.042 0.000 2.459 28 V HA 0.294 4.417 4.120 0.005 0.000 0.295 28 V C 1.071 177.150 176.094 -0.025 0.000 1.029 28 V CA -0.908 61.374 62.300 -0.030 0.000 0.874 28 V CB 1.161 32.968 31.823 -0.026 0.000 0.985 28 V HN 0.564 nan 8.190 nan 0.000 0.438 29 R N 4.412 124.901 120.500 -0.019 0.000 2.566 29 R HA -0.049 4.294 4.340 0.005 0.000 0.273 29 R C 0.762 177.054 176.300 -0.015 0.000 0.981 29 R CA 0.658 56.748 56.100 -0.016 0.000 1.091 29 R CB -0.080 30.212 30.300 -0.012 0.000 0.924 29 R HN 0.886 nan 8.270 nan 0.000 0.411 30 N N 1.890 120.581 118.700 -0.015 0.000 2.708 30 N HA -0.217 4.526 4.740 0.005 0.000 0.251 30 N C -1.093 174.409 175.510 -0.014 0.000 1.123 30 N CA 1.407 54.449 53.050 -0.013 0.000 0.739 30 N CB -0.466 38.016 38.487 -0.009 0.000 1.113 30 N HN 0.642 nan 8.380 nan 0.000 0.561 31 R N -0.457 120.032 120.500 -0.018 0.000 2.673 31 R HA 0.341 4.684 4.340 0.005 0.000 0.281 31 R C 0.741 177.024 176.300 -0.028 0.000 0.991 31 R CA -0.309 55.779 56.100 -0.020 0.000 0.896 31 R CB 1.402 31.691 30.300 -0.019 0.000 1.201 31 R HN 0.119 nan 8.270 nan 0.000 0.457 32 S N -0.582 115.100 115.700 -0.029 0.000 2.568 32 S HA 0.030 4.502 4.470 0.005 0.000 0.232 32 S C 0.219 174.792 174.600 -0.045 0.000 0.975 32 S CA -0.467 57.711 58.200 -0.036 0.000 0.949 32 S CB 0.168 63.350 63.200 -0.030 0.000 0.829 32 S HN 0.548 nan 8.310 nan 0.000 0.479 33 T N 3.154 117.683 114.554 -0.042 0.000 2.822 33 T HA 0.030 4.383 4.350 0.005 0.000 0.288 33 T C 0.917 175.560 174.700 -0.095 0.000 0.991 33 T CA 0.289 62.362 62.100 -0.045 0.000 1.176 33 T CB 0.619 69.468 68.868 -0.032 0.000 0.951 33 T HN 0.501 nan 8.240 nan 0.000 0.526 34 Q N 1.257 120.989 119.800 -0.113 0.000 2.226 34 Q HA 0.190 4.533 4.340 0.005 0.000 0.199 34 Q C -0.266 175.386 176.000 -0.581 0.000 0.945 34 Q CA 0.745 56.348 55.803 -0.333 0.000 0.861 34 Q CB 0.403 28.952 28.738 -0.316 0.000 0.953 34 Q HN 0.643 nan 8.270 nan 0.000 0.490 35 F N 0.678 120.563 119.950 -0.108 0.000 2.529 35 F HA 0.364 4.894 4.527 0.004 0.000 0.320 35 F C -0.136 175.654 175.800 -0.016 0.000 1.118 35 F CA -0.964 56.991 58.000 -0.075 0.000 0.915 35 F CB 1.774 40.757 39.000 -0.029 0.000 1.161 35 F HN -0.208 nan 8.300 nan 0.000 0.445 36 Q N 2.908 122.809 119.800 0.168 0.000 2.222 36 Q HA 0.545 4.888 4.340 0.005 0.000 0.252 36 Q C -0.980 175.111 176.000 0.151 0.000 0.926 36 Q CA -0.896 54.979 55.803 0.120 0.000 0.899 36 Q CB 2.399 31.176 28.738 0.065 0.000 1.250 36 Q HN 0.588 nan 8.270 nan 0.000 0.441 37 L N 1.877 123.171 121.223 0.118 0.000 2.268 37 L HA 0.351 4.693 4.340 0.005 0.000 0.289 37 L C 0.056 176.979 176.870 0.087 0.000 1.064 37 L CA -0.574 54.335 54.840 0.115 0.000 0.824 37 L CB 0.792 42.910 42.059 0.100 0.000 1.202 37 L HN 0.627 nan 8.230 nan 0.000 0.433 38 A N 4.120 126.992 122.820 0.086 0.000 2.915 38 A HA 0.161 4.484 4.320 0.005 0.000 0.292 38 A C 1.427 179.051 177.584 0.066 0.000 1.632 38 A CA -0.494 51.584 52.037 0.069 0.000 1.337 38 A CB -0.022 19.017 19.000 0.066 0.000 1.111 38 A HN 0.908 nan 8.150 nan 0.000 0.569 39 Q N 1.543 121.382 119.800 0.064 0.000 2.112 39 Q HA -0.309 4.033 4.340 0.005 0.000 0.206 39 Q C 1.359 177.403 176.000 0.073 0.000 0.987 39 Q CA 2.121 57.965 55.803 0.069 0.000 0.858 39 Q CB -0.365 28.411 28.738 0.063 0.000 0.905 39 Q HN 0.823 nan 8.270 nan 0.000 0.420 40 Q N 0.371 120.207 119.800 0.059 0.000 2.084 40 Q HA -0.127 4.216 4.340 0.005 0.000 0.202 40 Q C 1.948 177.989 176.000 0.069 0.000 0.978 40 Q CA 1.384 57.221 55.803 0.056 0.000 0.844 40 Q CB -0.095 28.665 28.738 0.038 0.000 0.898 40 Q HN 0.490 nan 8.270 nan 0.000 0.426 41 N N 0.424 119.165 118.700 0.068 0.000 2.149 41 N HA -0.131 4.612 4.740 0.005 0.000 0.188 41 N C 1.622 177.194 175.510 0.104 0.000 1.019 41 N CA 1.323 54.421 53.050 0.079 0.000 0.857 41 N CB -0.119 38.407 38.487 0.065 0.000 0.997 41 N HN 0.266 nan 8.380 nan 0.000 0.426 42 M N 0.029 119.686 119.600 0.094 0.000 2.099 42 M HA -0.044 4.439 4.480 0.005 0.000 0.262 42 M C 2.001 178.385 176.300 0.139 0.000 1.067 42 M CA 1.065 56.426 55.300 0.102 0.000 1.124 42 M CB -0.290 32.360 32.600 0.083 0.000 1.353 42 M HN 0.049 nan 8.290 nan 0.000 0.410 43 L N -0.128 121.189 121.223 0.157 0.000 2.013 43 L HA -0.241 4.102 4.340 0.005 0.000 0.212 43 L C 2.788 179.776 176.870 0.196 0.000 1.073 43 L CA 1.445 56.422 54.840 0.227 0.000 0.753 43 L CB -0.902 41.269 42.059 0.186 0.000 0.890 43 L HN 0.345 nan 8.230 nan 0.000 0.432 44 A N -1.180 121.725 122.820 0.141 0.000 1.930 44 A HA -0.265 4.058 4.320 0.005 0.000 0.217 44 A C 2.149 179.799 177.584 0.111 0.000 1.175 44 A CA 1.379 53.483 52.037 0.113 0.000 0.627 44 A CB -0.765 18.286 19.000 0.084 0.000 0.815 44 A HN 0.499 nan 8.150 nan 0.000 0.443 45 Y N 0.774 121.076 120.300 0.004 0.000 2.220 45 Y HA -0.133 4.420 4.550 0.005 0.000 0.291 45 Y C 2.548 178.402 175.900 -0.077 0.000 1.129 45 Y CA 2.267 60.347 58.100 -0.034 0.000 1.161 45 Y CB -0.167 38.271 38.460 -0.036 0.000 0.997 45 Y HN 0.293 nan 8.280 nan 0.000 0.522 46 T N -0.508 114.065 114.554 0.030 0.000 2.937 46 T HA -0.017 4.336 4.350 0.005 0.000 0.260 46 T C 0.424 174.902 174.700 -0.370 0.000 1.051 46 T CA 1.065 63.004 62.100 -0.268 0.000 1.141 46 T CB -0.184 68.374 68.868 -0.517 0.000 0.879 46 T HN 0.189 nan 8.240 nan 0.000 0.459 47 F N 0.517 120.548 119.950 0.136 0.000 2.735 47 F HA 0.458 4.987 4.527 0.004 0.000 0.308 47 F C 1.884 177.712 175.800 0.046 0.000 1.112 47 F CA -1.310 56.753 58.000 0.105 0.000 1.235 47 F CB -0.323 38.739 39.000 0.103 0.000 1.027 47 F HN 0.110 nan 8.300 nan 0.000 0.528 48 G N 0.657 109.537 108.800 0.133 0.000 2.462 48 G HA2 -0.200 3.763 3.960 0.005 0.000 0.220 48 G HA3 -0.200 3.763 3.960 0.005 0.000 0.220 48 G C 1.115 176.048 174.900 0.056 0.000 1.121 48 G CA 1.112 46.254 45.100 0.069 0.000 0.758 48 G HN 0.526 nan 8.290 nan 0.000 0.559 49 E N -1.070 119.171 120.200 0.067 0.000 2.810 49 E HA 0.383 4.736 4.350 0.005 0.000 0.214 49 E C -0.812 175.840 176.600 0.087 0.000 0.980 49 E CA -0.229 56.204 56.400 0.055 0.000 1.159 49 E CB 0.945 30.657 29.700 0.021 0.000 1.047 49 E HN 0.112 nan 8.360 nan 0.000 0.484 50 V N 2.550 122.553 119.914 0.149 0.000 2.567 50 V HA 0.282 4.404 4.120 0.005 0.000 0.298 50 V C -0.870 175.333 176.094 0.183 0.000 1.047 50 V CA -0.737 61.665 62.300 0.171 0.000 0.880 50 V CB 1.895 33.839 31.823 0.202 0.000 1.009 50 V HN 0.270 nan 8.190 nan 0.000 0.429 51 I N 6.523 127.161 120.570 0.113 0.000 2.328 51 I HA 0.398 4.571 4.170 0.005 0.000 0.287 51 I C -2.413 173.781 176.117 0.129 0.000 1.012 51 I CA -2.534 58.804 61.300 0.064 0.000 1.195 51 I CB 1.653 39.680 38.000 0.045 0.000 1.350 51 I HN 0.331 nan 8.210 nan 0.000 0.464 52 P HA 0.166 nan 4.420 nan 0.000 0.266 52 P C 0.970 178.377 177.300 0.177 0.000 1.195 52 P CA 0.744 63.892 63.100 0.080 0.000 0.768 52 P CB 0.737 32.479 31.700 0.070 0.000 0.838 53 G N 1.314 110.190 108.800 0.125 0.000 2.253 53 G HA2 -0.301 3.662 3.960 0.005 0.000 0.251 53 G HA3 -0.301 3.662 3.960 0.005 0.000 0.251 53 G C 0.435 175.289 174.900 -0.078 0.000 0.998 53 G CA -0.139 45.008 45.100 0.078 0.000 0.621 53 G HN 0.486 nan 8.290 nan 0.000 0.524 54 F N 1.422 121.449 119.950 0.129 0.000 2.775 54 F HA 0.727 5.256 4.527 0.004 0.000 0.313 54 F C 1.245 177.092 175.800 0.078 0.000 1.121 54 F CA 0.257 58.339 58.000 0.137 0.000 1.206 54 F CB 0.752 39.822 39.000 0.117 0.000 1.052 54 F HN 0.479 nan 8.300 nan 0.000 0.524 55 A N -0.127 122.787 122.820 0.156 0.000 3.540 55 A HA 0.680 5.003 4.320 0.005 0.000 0.180 55 A C 0.343 177.948 177.584 0.035 0.000 1.231 55 A CA -0.068 52.021 52.037 0.086 0.000 0.873 55 A CB -0.253 18.777 19.000 0.051 0.000 1.548 55 A HN 0.095 nan 8.150 nan 0.000 0.570 56 S N -0.682 115.026 115.700 0.012 0.000 2.566 56 S HA 0.326 4.798 4.470 0.005 0.000 0.280 56 S C 1.083 175.678 174.600 -0.008 0.000 1.343 56 S CA 0.175 58.376 58.200 0.002 0.000 1.036 56 S CB 0.842 64.044 63.200 0.004 0.000 0.866 56 S HN 1.814 nan 8.310 nan 0.000 0.526 57 A N 2.905 125.718 122.820 -0.012 0.000 2.067 57 A HA 0.179 4.501 4.320 0.005 0.000 0.219 57 A C 2.155 179.739 177.584 0.001 0.000 1.158 57 A CA 1.340 53.367 52.037 -0.018 0.000 0.661 57 A CB -1.556 17.430 19.000 -0.024 0.000 0.801 57 A HN 1.173 nan 8.150 nan 0.000 0.452 58 G N -0.082 108.724 108.800 0.011 0.000 2.422 58 G HA2 -0.086 3.877 3.960 0.005 0.000 0.218 58 G HA3 -0.086 3.877 3.960 0.005 0.000 0.218 58 G C 1.280 176.199 174.900 0.031 0.000 1.140 58 G CA 1.122 46.240 45.100 0.031 0.000 0.775 58 G HN 0.383 nan 8.290 nan 0.000 0.545 59 I N 1.368 121.929 120.570 -0.016 0.000 2.480 59 I HA 0.012 4.185 4.170 0.005 0.000 0.251 59 I C 2.039 178.152 176.117 -0.006 0.000 1.124 59 I CA 0.383 61.638 61.300 -0.075 0.000 1.444 59 I CB -1.133 36.729 38.000 -0.230 0.000 1.098 59 I HN 0.041 nan 8.210 nan 0.000 0.428 60 N N 1.394 120.095 118.700 0.001 0.000 2.205 60 N HA -0.109 4.634 4.740 0.005 0.000 0.186 60 N C 1.777 177.307 175.510 0.033 0.000 1.015 60 N CA 1.557 54.617 53.050 0.018 0.000 0.862 60 N CB -0.403 38.081 38.487 -0.005 0.000 0.986 60 N HN 0.426 nan 8.380 nan 0.000 0.429 61 G N -0.861 107.960 108.800 0.036 0.000 3.159 61 G HA2 0.165 4.128 3.960 0.005 0.000 0.232 61 G HA3 0.165 4.128 3.960 0.005 0.000 0.232 61 G C 0.333 175.277 174.900 0.074 0.000 1.116 61 G CA -0.406 44.723 45.100 0.048 0.000 0.767 61 G HN 0.154 nan 8.290 nan 0.000 0.547 62 M N 1.490 121.147 119.600 0.095 0.000 2.238 62 M HA 0.159 4.642 4.480 0.005 0.000 0.347 62 M C -0.199 176.201 176.300 0.167 0.000 1.173 62 M CA -0.384 54.996 55.300 0.134 0.000 1.147 62 M CB 0.691 33.393 32.600 0.170 0.000 1.547 62 M HN 0.003 nan 8.290 nan 0.000 0.455 63 D N 3.023 123.517 120.400 0.157 0.000 2.520 63 D HA -0.166 4.476 4.640 0.005 0.000 0.243 63 D C 0.293 176.741 176.300 0.247 0.000 1.160 63 D CA 0.464 54.565 54.000 0.170 0.000 0.877 63 D CB 0.449 41.323 40.800 0.123 0.000 1.150 63 D HN 0.680 nan 8.370 nan 0.000 0.494 64 Y N 5.462 125.818 120.300 0.094 0.000 2.256 64 Y HA -0.174 4.379 4.550 0.005 0.000 0.288 64 Y C 2.183 178.148 175.900 0.108 0.000 1.155 64 Y CA 1.332 59.501 58.100 0.115 0.000 1.203 64 Y CB 0.021 38.547 38.460 0.111 0.000 0.980 64 Y HN 0.494 nan 8.280 nan 0.000 0.530 65 R N -0.271 120.276 120.500 0.078 0.000 2.105 65 R HA -0.176 4.167 4.340 0.005 0.000 0.239 65 R C 1.754 178.062 176.300 0.013 0.000 1.135 65 R CA 1.614 57.695 56.100 -0.031 0.000 0.967 65 R CB -0.260 30.033 30.300 -0.011 0.000 0.861 65 R HN 0.312 nan 8.270 nan 0.000 0.442 66 D N -0.190 120.265 120.400 0.092 0.000 2.123 66 D HA -0.085 4.558 4.640 0.005 0.000 0.200 66 D C 1.984 178.407 176.300 0.205 0.000 0.976 66 D CA 0.828 54.902 54.000 0.123 0.000 0.831 66 D CB -0.166 40.721 40.800 0.145 0.000 0.974 66 D HN -0.028 nan 8.370 nan 0.000 0.469 67 V N 1.619 121.712 119.914 0.298 0.000 2.233 67 V HA -0.230 3.893 4.120 0.005 0.000 0.247 67 V C 2.397 178.729 176.094 0.398 0.000 1.050 67 V CA 1.134 63.723 62.300 0.481 0.000 1.010 67 V CB -0.271 31.825 31.823 0.455 0.000 0.637 67 V HN 0.190 nan 8.190 nan 0.000 0.444 68 I N 0.975 121.614 120.570 0.116 0.000 2.493 68 I HA -0.101 4.071 4.170 0.005 0.000 0.254 68 I C 2.395 178.573 176.117 0.102 0.000 1.160 68 I CA 1.828 63.169 61.300 0.067 0.000 1.445 68 I CB -1.741 36.165 38.000 -0.158 0.000 1.086 68 I HN 0.420 nan 8.210 nan 0.000 0.433 69 G N 0.014 108.852 108.800 0.063 0.000 2.920 69 G HA2 -0.158 3.804 3.960 0.005 0.000 0.208 69 G HA3 -0.158 3.804 3.960 0.005 0.000 0.208 69 G C 1.741 176.663 174.900 0.036 0.000 1.159 69 G CA -0.002 45.121 45.100 0.037 0.000 0.784 69 G HN 0.188 nan 8.290 nan 0.000 0.535 70 R N 1.453 121.991 120.500 0.063 0.000 2.073 70 R HA 0.019 4.362 4.340 0.005 0.000 0.234 70 R C -0.175 176.080 176.300 -0.076 0.000 1.134 70 R CA 1.145 57.205 56.100 -0.068 0.000 0.952 70 R CB -1.233 28.942 30.300 -0.208 0.000 0.850 70 R HN 0.250 nan 8.270 nan 0.000 0.433 71 P HA -0.137 nan 4.420 nan 0.000 0.215 71 P C 1.325 178.637 177.300 0.020 0.000 1.157 71 P CA 1.189 64.290 63.100 0.002 0.000 0.868 71 P CB -0.036 31.717 31.700 0.089 0.000 0.788 72 V N 0.006 119.941 119.914 0.034 0.000 2.295 72 V HA -0.252 3.871 4.120 0.005 0.000 0.246 72 V C 2.511 178.612 176.094 0.012 0.000 1.049 72 V CA 1.946 64.266 62.300 0.034 0.000 1.024 72 V CB -1.103 30.742 31.823 0.037 0.000 0.648 72 V HN 0.207 nan 8.190 nan 0.000 0.447 73 E N 0.446 120.638 120.200 -0.014 0.000 2.033 73 E HA -0.309 4.044 4.350 0.005 0.000 0.199 73 E C 2.088 178.642 176.600 -0.078 0.000 1.011 73 E CA 1.939 58.311 56.400 -0.047 0.000 0.815 73 E CB -0.165 29.496 29.700 -0.065 0.000 0.755 73 E HN 0.570 nan 8.360 nan 0.000 0.451 74 N N 0.279 118.947 118.700 -0.053 0.000 2.137 74 N HA -0.184 4.559 4.740 0.005 0.000 0.190 74 N C 1.539 177.023 175.510 -0.043 0.000 1.017 74 N CA 1.439 54.493 53.050 0.008 0.000 0.859 74 N CB -0.516 38.041 38.487 0.116 0.000 1.002 74 N HN 0.314 nan 8.380 nan 0.000 0.428 75 A N 0.253 123.050 122.820 -0.039 0.000 1.929 75 A HA -0.022 4.301 4.320 0.005 0.000 0.216 75 A C 2.469 180.013 177.584 -0.066 0.000 1.176 75 A CA 1.001 53.017 52.037 -0.034 0.000 0.628 75 A CB -0.627 18.392 19.000 0.031 0.000 0.816 75 A HN 0.109 nan 8.150 nan 0.000 0.444 76 V N -0.144 119.755 119.914 -0.024 0.000 2.515 76 V HA -0.197 3.925 4.120 0.005 0.000 0.250 76 V C 2.718 178.676 176.094 -0.226 0.000 1.058 76 V CA 2.382 64.684 62.300 0.003 0.000 1.064 76 V CB -1.012 30.884 31.823 0.121 0.000 0.675 76 V HN 0.612 nan 8.190 nan 0.000 0.461 77 T N -0.617 113.767 114.554 -0.284 0.000 2.708 77 T HA -0.235 4.118 4.350 0.005 0.000 0.266 77 T C 1.875 176.323 174.700 -0.420 0.000 1.037 77 T CA 1.767 63.588 62.100 -0.465 0.000 1.146 77 T CB -0.200 68.136 68.868 -0.888 0.000 0.865 77 T HN 0.615 nan 8.240 nan 0.000 0.435 78 E N 0.548 120.583 120.200 -0.276 0.000 2.085 78 E HA -0.137 4.216 4.350 0.005 0.000 0.194 78 E C 2.458 178.925 176.600 -0.222 0.000 0.994 78 E CA 1.245 57.573 56.400 -0.120 0.000 0.801 78 E CB -0.460 29.243 29.700 0.004 0.000 0.743 78 E HN 0.517 nan 8.360 nan 0.000 0.453 79 G N 0.021 108.498 108.800 -0.538 0.000 2.446 79 G HA2 -0.284 3.679 3.960 0.005 0.000 0.217 79 G HA3 -0.284 3.679 3.960 0.005 0.000 0.217 79 G C 1.631 176.045 174.900 -0.810 0.000 1.168 79 G CA 1.410 45.854 45.100 -1.094 0.000 0.771 79 G HN 0.286 nan 8.290 nan 0.000 0.551 80 T N 0.081 114.243 114.554 -0.654 0.000 2.684 80 T HA -0.181 4.171 4.350 0.005 0.000 0.267 80 T C 2.038 176.625 174.700 -0.189 0.000 1.036 80 T CA 1.762 63.717 62.100 -0.243 0.000 1.148 80 T CB -0.397 68.385 68.868 -0.143 0.000 0.863 80 T HN 0.560 nan 8.240 nan 0.000 0.436 81 H N 0.632 119.495 119.070 -0.344 0.000 2.290 81 H HA -0.077 4.482 4.556 0.004 0.000 0.298 81 H C 1.697 176.772 175.328 -0.421 0.000 1.087 81 H CA 1.676 57.487 56.048 -0.396 0.000 1.291 81 H CB -0.625 28.820 29.762 -0.529 0.000 1.369 81 H HN 0.338 nan 8.280 nan 0.000 0.492 82 F N -1.401 118.157 119.950 -0.654 0.000 2.456 82 F HA 0.082 4.612 4.527 0.004 0.000 0.298 82 F C 1.110 176.335 175.800 -0.960 0.000 1.104 82 F CA 0.624 58.026 58.000 -0.997 0.000 1.435 82 F CB 0.092 38.350 39.000 -1.235 0.000 1.078 82 F HN 0.176 nan 8.300 nan 0.000 0.546 83 F N -2.059 117.878 119.950 -0.022 0.000 2.871 83 F HA 0.240 4.769 4.527 0.005 0.000 0.344 83 F C 1.076 176.885 175.800 0.015 0.000 1.078 83 F CA -0.562 57.458 58.000 0.033 0.000 1.149 83 F CB 0.032 39.055 39.000 0.038 0.000 1.087 83 F HN -0.400 nan 8.300 nan 0.000 0.557 84 R N 0.497 121.049 120.500 0.087 0.000 3.835 84 R HA -0.278 4.065 4.340 0.005 0.000 0.455 84 R C 0.509 176.881 176.300 0.120 0.000 0.241 84 R CA 1.669 57.808 56.100 0.066 0.000 1.439 84 R CB -1.694 28.633 30.300 0.044 0.000 0.987 84 R HN 0.126 nan 8.270 nan 0.000 0.570 85 D N 1.604 122.060 120.400 0.094 0.000 2.371 85 D HA -0.025 4.617 4.640 0.005 0.000 0.221 85 D C 0.980 177.339 176.300 0.099 0.000 0.986 85 D CA 0.816 54.865 54.000 0.082 0.000 0.899 85 D CB -0.299 40.534 40.800 0.055 0.000 0.902 85 D HN 0.281 nan 8.370 nan 0.000 0.530 86 D N -0.244 120.247 120.400 0.152 0.000 2.347 86 D HA -0.084 4.559 4.640 0.005 0.000 0.215 86 D C 0.458 176.835 176.300 0.129 0.000 0.976 86 D CA 0.016 54.131 54.000 0.192 0.000 0.884 86 D CB -0.149 40.830 40.800 0.298 0.000 0.915 86 D HN 0.155 nan 8.370 nan 0.000 0.526 87 F N 1.933 121.781 119.950 -0.170 0.000 2.471 87 F HA 0.411 4.941 4.527 0.005 0.000 0.365 87 F C 0.447 176.052 175.800 -0.326 0.000 1.095 87 F CA -0.483 57.188 58.000 -0.548 0.000 1.174 87 F CB -0.010 38.782 39.000 -0.346 0.000 1.105 87 F HN -0.209 nan 8.300 nan 0.000 0.535 88 R N 5.067 125.052 120.500 -0.859 0.000 2.522 88 R HA 0.746 5.089 4.340 0.005 0.000 0.283 88 R C -2.040 173.971 176.300 -0.481 0.000 1.074 88 R CA -0.277 55.476 56.100 -0.578 0.000 0.925 88 R CB 0.627 30.821 30.300 -0.175 0.000 1.205 88 R HN 1.234 nan 8.270 nan 0.000 0.436 89 V N -0.908 118.707 119.914 -0.498 0.000 2.789 89 V HA 0.634 4.757 4.120 0.005 0.000 0.311 89 V C -0.401 175.603 176.094 -0.150 0.000 1.073 89 V CA -1.117 61.038 62.300 -0.240 0.000 0.921 89 V CB 2.302 34.002 31.823 -0.205 0.000 1.009 89 V HN 0.918 nan 8.190 nan 0.000 0.426 90 D N 2.908 123.261 120.400 -0.078 0.000 2.414 90 D HA 0.065 4.708 4.640 0.005 0.000 0.242 90 D C 1.473 177.746 176.300 -0.044 0.000 1.129 90 D CA 0.777 54.744 54.000 -0.055 0.000 0.885 90 D CB 2.104 42.885 40.800 -0.032 0.000 1.198 90 D HN 1.002 nan 8.370 nan 0.000 0.437 91 S N 3.298 118.975 115.700 -0.038 0.000 2.465 91 S HA -0.185 4.287 4.470 0.005 0.000 0.241 91 S C 1.271 175.864 174.600 -0.012 0.000 1.000 91 S CA 0.753 58.937 58.200 -0.026 0.000 0.964 91 S CB -0.049 63.138 63.200 -0.023 0.000 0.763 91 S HN 0.454 nan 8.310 nan 0.000 0.512 92 N N 2.044 120.738 118.700 -0.010 0.000 2.331 92 N HA 0.197 4.940 4.740 0.005 0.000 0.180 92 N C 1.832 177.346 175.510 0.007 0.000 1.019 92 N CA 1.147 54.197 53.050 0.000 0.000 0.881 92 N CB -0.726 37.761 38.487 0.001 0.000 0.972 92 N HN 0.625 nan 8.380 nan 0.000 0.435 93 A N 1.247 124.069 122.820 0.004 0.000 1.873 93 A HA -0.087 4.236 4.320 0.005 0.000 0.215 93 A C 2.066 179.664 177.584 0.023 0.000 1.186 93 A CA 1.150 53.196 52.037 0.016 0.000 0.616 93 A CB -0.247 18.761 19.000 0.014 0.000 0.823 93 A HN 0.193 nan 8.150 nan 0.000 0.442 94 K N -0.163 120.246 120.400 0.015 0.000 2.147 94 K HA -0.041 4.282 4.320 0.005 0.000 0.205 94 K C 2.244 178.856 176.600 0.020 0.000 1.049 94 K CA 1.024 57.323 56.287 0.020 0.000 0.936 94 K CB -0.278 32.227 32.500 0.008 0.000 0.722 94 K HN 0.446 nan 8.250 nan 0.000 0.446 95 A N 2.032 124.861 122.820 0.015 0.000 1.873 95 A HA -0.162 4.161 4.320 0.005 0.000 0.215 95 A C 2.123 179.725 177.584 0.030 0.000 1.186 95 A CA 1.221 53.268 52.037 0.017 0.000 0.616 95 A CB -0.293 18.716 19.000 0.014 0.000 0.823 95 A HN 0.067 nan 8.150 nan 0.000 0.442 96 K N 0.132 120.551 120.400 0.032 0.000 2.009 96 K HA -0.129 4.194 4.320 0.005 0.000 0.210 96 K C 1.969 178.597 176.600 0.048 0.000 1.049 96 K CA 2.019 58.330 56.287 0.040 0.000 0.929 96 K CB -0.602 31.919 32.500 0.036 0.000 0.714 96 K HN 0.255 nan 8.250 nan 0.000 0.440 97 V N 1.395 121.338 119.914 0.047 0.000 2.295 97 V HA -0.232 3.890 4.120 0.005 0.000 0.246 97 V C 2.580 178.712 176.094 0.063 0.000 1.049 97 V CA 1.937 64.270 62.300 0.056 0.000 1.024 97 V CB -0.833 31.025 31.823 0.059 0.000 0.648 97 V HN 0.453 nan 8.190 nan 0.000 0.447 98 A N 0.499 123.352 122.820 0.055 0.000 1.940 98 A HA -0.129 4.194 4.320 0.005 0.000 0.219 98 A C 2.391 180.021 177.584 0.077 0.000 1.176 98 A CA 2.030 54.099 52.037 0.053 0.000 0.631 98 A CB -1.157 17.854 19.000 0.019 0.000 0.814 98 A HN 0.544 nan 8.150 nan 0.000 0.446 99 G N -0.493 108.355 108.800 0.080 0.000 2.402 99 G HA2 -0.194 3.769 3.960 0.005 0.000 0.216 99 G HA3 -0.194 3.769 3.960 0.005 0.000 0.216 99 G C 1.139 176.116 174.900 0.128 0.000 1.162 99 G CA 1.200 46.375 45.100 0.125 0.000 0.777 99 G HN 0.457 nan 8.290 nan 0.000 0.539 100 D N 0.420 120.867 120.400 0.079 0.000 2.149 100 D HA -0.035 4.608 4.640 0.005 0.000 0.201 100 D C 2.612 178.925 176.300 0.021 0.000 0.972 100 D CA 0.079 54.104 54.000 0.041 0.000 0.835 100 D CB -0.034 40.788 40.800 0.037 0.000 0.966 100 D HN 0.168 nan 8.370 nan 0.000 0.476 101 I N 0.657 121.264 120.570 0.062 0.000 2.127 101 I HA -0.263 3.910 4.170 0.005 0.000 0.241 101 I C 2.275 178.408 176.117 0.027 0.000 1.075 101 I CA 0.974 62.318 61.300 0.073 0.000 1.334 101 I CB -1.122 36.959 38.000 0.136 0.000 1.040 101 I HN 0.001 nan 8.210 nan 0.000 0.405 102 F N 1.958 121.833 119.950 -0.125 0.000 2.120 102 F HA -0.244 4.287 4.527 0.007 0.000 0.300 102 F C 2.631 178.202 175.800 -0.382 0.000 1.095 102 F CA 2.162 60.036 58.000 -0.210 0.000 1.249 102 F CB -0.473 38.448 39.000 -0.132 0.000 0.995 102 F HN 0.231 nan 8.300 nan 0.000 0.480 103 E N 0.132 120.063 120.200 -0.449 0.000 2.076 103 E HA -0.153 4.200 4.350 0.005 0.000 0.190 103 E C 2.390 178.594 176.600 -0.661 0.000 0.979 103 E CA 1.376 57.279 56.400 -0.827 0.000 0.807 103 E CB -0.233 29.290 29.700 -0.295 0.000 0.761 103 E HN 0.519 nan 8.360 nan 0.000 0.454 104 I N 0.631 121.000 120.570 -0.335 0.000 2.193 104 I HA -0.225 3.948 4.170 0.005 0.000 0.240 104 I C 2.490 178.448 176.117 -0.265 0.000 1.084 104 I CA 0.599 61.758 61.300 -0.235 0.000 1.365 104 I CB -0.167 37.763 38.000 -0.118 0.000 1.064 104 I HN 0.017 nan 8.210 nan 0.000 0.410 105 V N 0.291 120.048 119.914 -0.261 0.000 2.255 105 V HA -0.298 3.825 4.120 0.005 0.000 0.247 105 V C 2.551 178.499 176.094 -0.244 0.000 1.051 105 V CA 2.289 64.423 62.300 -0.277 0.000 1.018 105 V CB -0.711 30.919 31.823 -0.323 0.000 0.641 105 V HN 0.374 nan 8.190 nan 0.000 0.445 106 S N 0.048 115.537 115.700 -0.351 0.000 2.383 106 S HA -0.205 4.268 4.470 0.005 0.000 0.229 106 S C 2.171 176.609 174.600 -0.269 0.000 1.030 106 S CA 1.770 59.786 58.200 -0.307 0.000 1.002 106 S CB -0.324 62.462 63.200 -0.690 0.000 0.829 106 S HN 0.622 nan 8.310 nan 0.000 0.467 107 S N 1.345 116.825 115.700 -0.366 0.000 2.428 107 S HA 0.073 4.546 4.470 0.005 0.000 0.230 107 S C 2.188 176.752 174.600 -0.059 0.000 1.014 107 S CA 0.742 58.846 58.200 -0.159 0.000 0.957 107 S CB -0.336 62.778 63.200 -0.145 0.000 0.784 107 S HN 0.607 nan 8.310 nan 0.000 0.499 108 A N 1.149 123.905 122.820 -0.107 0.000 1.930 108 A HA -0.012 4.311 4.320 0.005 0.000 0.217 108 A C 2.264 179.832 177.584 -0.027 0.000 1.175 108 A CA 1.217 53.212 52.037 -0.070 0.000 0.627 108 A CB -0.728 18.188 19.000 -0.141 0.000 0.815 108 A HN 0.348 nan 8.150 nan 0.000 0.443 109 V N 0.005 119.897 119.914 -0.036 0.000 2.343 109 V HA -0.309 3.813 4.120 0.005 0.000 0.247 109 V C 2.614 178.718 176.094 0.016 0.000 1.051 109 V CA 2.239 64.557 62.300 0.030 0.000 1.036 109 V CB -0.752 31.121 31.823 0.083 0.000 0.654 109 V HN 0.576 nan 8.190 nan 0.000 0.451 110 M N -1.386 118.197 119.600 -0.027 0.000 2.229 110 M HA -0.164 4.319 4.480 0.005 0.000 0.264 110 M C 2.166 178.516 176.300 0.083 0.000 1.063 110 M CA 1.766 57.013 55.300 -0.088 0.000 1.114 110 M CB -0.430 31.926 32.600 -0.406 0.000 1.387 110 M HN 0.586 nan 8.290 nan 0.000 0.420 111 W N 2.349 123.603 121.300 -0.078 0.000 2.333 111 W HA -0.240 4.423 4.660 0.004 0.000 0.316 111 W C 1.640 178.116 176.519 -0.071 0.000 1.215 111 W CA 1.907 59.234 57.345 -0.031 0.000 1.278 111 W CB -0.620 28.803 29.460 -0.060 0.000 1.154 111 W HN 0.283 nan 8.180 nan 0.000 0.486 112 N N 0.238 118.912 118.700 -0.044 0.000 2.166 112 N HA -0.163 4.580 4.740 0.005 0.000 0.186 112 N C 1.777 177.151 175.510 -0.227 0.000 1.019 112 N CA 2.089 54.891 53.050 -0.414 0.000 0.856 112 N CB -1.180 36.540 38.487 -1.278 0.000 0.993 112 N HN 0.088 nan 8.380 nan 0.000 0.426 113 C N 0.549 119.845 119.300 -0.006 0.000 2.429 113 C HA 0.015 4.478 4.460 0.005 0.000 0.277 113 C C 2.830 178.022 174.990 0.337 0.000 1.262 113 C CA 0.592 59.757 59.018 0.245 0.000 1.733 113 C CB -1.293 26.410 27.740 -0.062 0.000 2.010 113 C HN 0.486 nan 8.230 nan 0.000 0.483 114 A N 0.685 123.625 122.820 0.199 0.000 1.902 114 A HA 0.041 4.364 4.320 0.005 0.000 0.217 114 A C 2.379 180.058 177.584 0.159 0.000 1.181 114 A CA 2.179 54.308 52.037 0.154 0.000 0.623 114 A CB -0.959 18.052 19.000 0.018 0.000 0.818 114 A HN 0.577 nan 8.150 nan 0.000 0.443 115 A N -0.216 122.603 122.820 -0.001 0.000 1.877 115 A HA -0.189 4.134 4.320 0.005 0.000 0.216 115 A C 2.250 179.901 177.584 0.111 0.000 1.186 115 A CA 1.930 53.971 52.037 0.007 0.000 0.620 115 A CB -0.523 18.431 19.000 -0.077 0.000 0.822 115 A HN 0.572 nan 8.150 nan 0.000 0.443 116 R N -1.347 119.253 120.500 0.166 0.000 2.081 116 R HA -0.187 4.155 4.340 0.005 0.000 0.235 116 R C 2.170 178.612 176.300 0.235 0.000 1.131 116 R CA 1.737 57.905 56.100 0.114 0.000 0.960 116 R CB -0.430 29.927 30.300 0.095 0.000 0.856 116 R HN 0.817 nan 8.270 nan 0.000 0.436 117 W N 1.584 123.037 121.300 0.254 0.000 2.358 117 W HA -0.179 4.484 4.660 0.006 0.000 0.303 117 W C 0.905 177.512 176.519 0.147 0.000 1.208 117 W CA 1.474 58.981 57.345 0.271 0.000 1.274 117 W CB -0.358 29.230 29.460 0.212 0.000 1.138 117 W HN 0.199 nan 8.180 nan 0.000 0.515 118 N N 0.338 119.180 118.700 0.238 0.000 2.171 118 N HA -0.175 4.568 4.740 0.005 0.000 0.184 118 N C 1.978 177.493 175.510 0.009 0.000 1.021 118 N CA 1.815 54.926 53.050 0.101 0.000 0.854 118 N CB -1.057 37.528 38.487 0.164 0.000 0.994 118 N HN 0.064 nan 8.380 nan 0.000 0.426 119 S N 0.774 116.497 115.700 0.038 0.000 2.387 119 S HA -0.115 4.358 4.470 0.005 0.000 0.230 119 S C 1.832 176.424 174.600 -0.014 0.000 1.035 119 S CA 0.824 59.033 58.200 0.015 0.000 1.014 119 S CB -0.248 62.960 63.200 0.014 0.000 0.836 119 S HN 0.265 nan 8.310 nan 0.000 0.466 120 L N 1.163 122.368 121.223 -0.030 0.000 2.044 120 L HA 0.139 4.482 4.340 0.005 0.000 0.205 120 L C 2.236 178.990 176.870 -0.194 0.000 1.075 120 L CA 1.806 56.604 54.840 -0.071 0.000 0.747 120 L CB -0.690 41.354 42.059 -0.024 0.000 0.903 120 L HN 0.261 nan 8.230 nan 0.000 0.435 121 M N -1.140 118.274 119.600 -0.309 0.000 2.279 121 M HA -0.085 4.398 4.480 0.005 0.000 0.264 121 M C 2.194 178.415 176.300 -0.132 0.000 1.062 121 M CA 1.173 56.302 55.300 -0.284 0.000 1.099 121 M CB -1.102 31.329 32.600 -0.280 0.000 1.394 121 M HN 0.250 nan 8.290 nan 0.000 0.426 122 V N -0.666 119.199 119.914 -0.082 0.000 3.647 122 V HA 0.252 4.375 4.120 0.005 0.000 0.279 122 V C 1.280 177.356 176.094 -0.031 0.000 1.314 122 V CA 1.204 63.483 62.300 -0.034 0.000 1.125 122 V CB -0.002 31.821 31.823 -0.001 0.000 0.907 122 V HN 0.704 nan 8.190 nan 0.000 0.434 123 G N 0.503 109.276 108.800 -0.045 0.000 2.163 123 G HA2 -0.198 3.764 3.960 0.005 0.000 0.213 123 G HA3 -0.198 3.764 3.960 0.005 0.000 0.213 123 G C 0.268 175.158 174.900 -0.017 0.000 0.991 123 G CA 0.255 45.335 45.100 -0.034 0.000 0.653 123 G HN 0.561 nan 8.290 nan 0.000 0.518 124 E N 0.730 120.924 120.200 -0.010 0.000 2.403 124 E HA 0.427 4.780 4.350 0.005 0.000 0.187 124 E C 1.591 178.200 176.600 0.015 0.000 1.073 124 E CA 0.240 56.642 56.400 0.002 0.000 0.888 124 E CB 0.147 29.850 29.700 0.003 0.000 1.035 124 E HN 1.404 nan 8.360 nan 0.000 0.471 125 G N 1.948 110.763 108.800 0.024 0.000 2.698 125 G HA2 -0.303 3.660 3.960 0.005 0.000 0.233 125 G HA3 -0.303 3.660 3.960 0.005 0.000 0.233 125 G C -1.121 173.867 174.900 0.147 0.000 1.352 125 G CA -0.246 44.894 45.100 0.066 0.000 0.879 125 G HN 0.347 nan 8.290 nan 0.000 0.567 126 W N 2.453 123.718 121.300 -0.058 0.000 2.393 126 W HA 0.577 5.240 4.660 0.004 0.000 0.315 126 W C 0.441 176.949 176.519 -0.018 0.000 1.009 126 W CA -1.040 56.270 57.345 -0.057 0.000 1.313 126 W CB 0.694 30.104 29.460 -0.084 0.000 1.269 126 W HN 0.717 nan 8.180 nan 0.000 0.420 127 R N 2.599 122.834 120.500 -0.441 0.000 2.583 127 R HA -0.048 4.295 4.340 0.005 0.000 0.274 127 R C 1.329 177.375 176.300 -0.423 0.000 0.998 127 R CA 0.961 56.846 56.100 -0.357 0.000 1.081 127 R CB 0.593 30.719 30.300 -0.290 0.000 0.940 127 R HN 0.547 nan 8.270 nan 0.000 0.413 128 S N 0.994 116.598 115.700 -0.161 0.000 2.523 128 S HA 0.037 4.510 4.470 0.005 0.000 0.217 128 S C 0.328 174.898 174.600 -0.050 0.000 0.996 128 S CA -0.341 57.817 58.200 -0.069 0.000 0.921 128 S CB 0.561 63.763 63.200 0.003 0.000 0.829 128 S HN 0.523 nan 8.310 nan 0.000 0.495 129 Q N 2.358 122.131 119.800 -0.045 0.000 2.333 129 Q HA 0.607 4.949 4.340 0.005 0.000 0.268 129 Q C -2.729 173.289 176.000 0.030 0.000 1.007 129 Q CA -1.821 53.972 55.803 -0.016 0.000 0.810 129 Q CB 1.751 30.490 28.738 0.002 0.000 1.264 129 Q HN 0.204 nan 8.270 nan 0.000 0.452 130 P HA 0.226 nan 4.420 nan 0.000 0.274 130 P C -0.975 176.220 177.300 -0.175 0.000 1.260 130 P CA -0.357 62.672 63.100 -0.117 0.000 0.793 130 P CB 0.482 32.058 31.700 -0.208 0.000 1.048 131 R N 0.513 120.854 120.500 -0.264 0.000 2.216 131 R HA 0.396 4.739 4.340 0.005 0.000 0.332 131 R C -0.903 175.202 176.300 -0.324 0.000 1.056 131 R CA 0.006 56.004 56.100 -0.171 0.000 0.901 131 R CB -1.029 29.212 30.300 -0.099 0.000 1.039 131 R HN 0.515 nan 8.270 nan 0.000 0.456 132 Y N 0.178 120.589 120.300 0.185 0.000 2.499 132 Y HA 0.399 4.952 4.550 0.004 0.000 0.347 132 Y C 0.560 176.620 175.900 0.266 0.000 0.987 132 Y CA -0.909 57.336 58.100 0.241 0.000 1.044 132 Y CB 2.595 41.235 38.460 0.300 0.000 1.245 132 Y HN 0.661 nan 8.280 nan 0.000 0.461 133 S N 2.690 118.539 115.700 0.249 0.000 2.544 133 S HA 0.032 4.505 4.470 0.005 0.000 0.290 133 S C 0.289 174.696 174.600 -0.322 0.000 1.276 133 S CA -0.321 57.884 58.200 0.010 0.000 1.075 133 S CB -0.034 63.168 63.200 0.004 0.000 0.849 133 S HN 0.501 nan 8.310 nan 0.000 0.494 134 R N 3.454 123.602 120.500 -0.587 0.000 2.522 134 R HA 0.092 4.434 4.340 0.005 0.000 0.284 134 R C -2.516 173.315 176.300 -0.781 0.000 1.032 134 R CA -1.235 54.124 56.100 -1.235 0.000 1.049 134 R CB -0.082 29.724 30.300 -0.823 0.000 0.956 134 R HN 0.288 nan 8.270 nan 0.000 0.422 135 P HA -0.028 nan 4.420 nan 0.000 0.265 135 P C 0.287 177.404 177.300 -0.305 0.000 1.193 135 P CA 0.201 63.055 63.100 -0.411 0.000 0.765 135 P CB 0.936 32.437 31.700 -0.331 0.000 0.823 136 T N 0.228 114.677 114.554 -0.175 0.000 3.081 136 T HA 0.049 4.402 4.350 0.005 0.000 0.255 136 T C 0.708 175.339 174.700 -0.116 0.000 1.113 136 T CA -0.044 61.972 62.100 -0.140 0.000 1.082 136 T CB -0.326 68.485 68.868 -0.096 0.000 0.939 136 T HN 0.119 nan 8.240 nan 0.000 0.506 137 L N 2.662 123.828 121.223 -0.095 0.000 2.453 137 L HA 0.402 4.745 4.340 0.005 0.000 0.272 137 L C 0.427 177.222 176.870 -0.125 0.000 1.182 137 L CA -0.072 54.731 54.840 -0.063 0.000 0.858 137 L CB 0.758 42.849 42.059 0.053 0.000 1.120 137 L HN 0.104 nan 8.230 nan 0.000 0.474 138 S N 6.156 121.801 115.700 -0.092 0.000 2.481 138 S HA 0.230 4.703 4.470 0.005 0.000 0.282 138 S C -2.197 172.328 174.600 -0.126 0.000 1.243 138 S CA -0.959 57.180 58.200 -0.101 0.000 1.078 138 S CB -0.022 63.137 63.200 -0.068 0.000 0.916 138 S HN 0.503 nan 8.310 nan 0.000 0.495 139 P HA 0.143 nan 4.420 nan 0.000 0.265 139 P C -1.033 176.194 177.300 -0.122 0.000 1.193 139 P CA 0.089 63.075 63.100 -0.189 0.000 0.765 139 P CB 0.713 32.310 31.700 -0.172 0.000 0.823 140 S N 3.055 118.684 115.700 -0.118 0.000 2.548 140 S HA 0.433 4.906 4.470 0.005 0.000 0.278 140 S C -2.331 172.240 174.600 -0.049 0.000 1.150 140 S CA -1.327 56.834 58.200 -0.065 0.000 0.907 140 S CB 1.113 64.289 63.200 -0.040 0.000 1.108 140 S HN 0.045 nan 8.310 nan 0.000 0.459 141 P HA -0.046 nan 4.420 nan 0.000 0.216 141 P C 1.100 178.405 177.300 0.008 0.000 1.150 141 P CA 1.122 64.218 63.100 -0.006 0.000 0.843 141 P CB 0.068 31.770 31.700 0.002 0.000 0.787 142 R N -0.854 119.647 120.500 0.002 0.000 2.285 142 R HA 0.009 4.352 4.340 0.005 0.000 0.213 142 R C 1.822 178.137 176.300 0.025 0.000 1.068 142 R CA 0.782 56.886 56.100 0.005 0.000 1.004 142 R CB -0.261 30.037 30.300 -0.004 0.000 0.873 142 R HN 0.171 nan 8.270 nan 0.000 0.467 143 R N 0.009 120.538 120.500 0.048 0.000 2.388 143 R HA 0.093 4.436 4.340 0.005 0.000 0.247 143 R C 0.019 176.465 176.300 0.244 0.000 0.931 143 R CA -0.060 56.115 56.100 0.124 0.000 1.082 143 R CB 0.369 30.749 30.300 0.134 0.000 1.135 143 R HN 0.268 nan 8.270 nan 0.000 0.525 144 Q N 0.782 120.673 119.800 0.152 0.000 2.443 144 Q HA 0.249 4.592 4.340 0.005 0.000 0.232 144 Q C -0.128 175.933 176.000 0.102 0.000 1.026 144 Q CA -0.034 55.880 55.803 0.184 0.000 0.924 144 Q CB 1.424 30.211 28.738 0.082 0.000 1.256 144 Q HN 0.024 nan 8.270 nan 0.000 0.519 145 V N -2.949 117.007 119.914 0.070 0.000 3.049 145 V HA 0.932 5.055 4.120 0.005 0.000 0.309 145 V C -1.323 174.676 176.094 -0.158 0.000 1.148 145 V CA -1.111 61.159 62.300 -0.050 0.000 0.990 145 V CB 1.750 33.545 31.823 -0.046 0.000 1.039 145 V HN 0.807 nan 8.190 nan 0.000 0.430 146 A N 2.128 124.810 122.820 -0.230 0.000 2.342 146 A HA 0.871 5.193 4.320 0.005 0.000 0.323 146 A C -0.698 176.842 177.584 -0.073 0.000 1.125 146 A CA -0.755 51.097 52.037 -0.309 0.000 0.785 146 A CB 1.793 20.398 19.000 -0.658 0.000 1.221 146 A HN 1.382 nan 8.150 nan 0.000 0.463 147 V N 3.627 123.547 119.914 0.011 0.000 2.350 147 V HA 0.303 4.425 4.120 0.005 0.000 0.276 147 V C -0.411 175.846 176.094 0.272 0.000 1.028 147 V CA -0.052 62.319 62.300 0.117 0.000 0.860 147 V CB 0.779 32.678 31.823 0.126 0.000 0.990 147 V HN 0.691 nan 8.190 nan 0.000 0.453 148 L N 5.121 126.439 121.223 0.158 0.000 2.313 148 L HA 0.450 4.792 4.340 0.005 0.000 0.273 148 L C 0.388 177.302 176.870 0.073 0.000 1.028 148 L CA -0.449 54.498 54.840 0.178 0.000 0.871 148 L CB 0.972 43.116 42.059 0.142 0.000 1.242 148 L HN 0.536 nan 8.230 nan 0.000 0.434 149 N N 4.853 123.605 118.700 0.087 0.000 2.427 149 N HA 0.136 4.879 4.740 0.005 0.000 0.269 149 N C -0.681 174.763 175.510 -0.110 0.000 1.235 149 N CA 0.106 53.154 53.050 -0.004 0.000 0.934 149 N CB 0.525 39.005 38.487 -0.012 0.000 1.121 149 N HN 0.497 nan 8.380 nan 0.000 0.480 150 L N 5.332 126.433 121.223 -0.203 0.000 2.326 150 L HA 0.440 4.783 4.340 0.005 0.000 0.278 150 L C -1.671 174.968 176.870 -0.385 0.000 1.092 150 L CA -1.680 52.868 54.840 -0.487 0.000 0.810 150 L CB 1.053 42.905 42.059 -0.345 0.000 1.153 150 L HN 0.409 nan 8.230 nan 0.000 0.439 151 P HA 0.243 nan 4.420 nan 0.000 0.278 151 P C -0.815 176.443 177.300 -0.069 0.000 1.266 151 P CA -0.819 62.127 63.100 -0.258 0.000 0.807 151 P CB 0.676 32.200 31.700 -0.292 0.000 1.094 152 R N 0.157 120.653 120.500 -0.008 0.000 2.638 152 R HA 0.078 4.421 4.340 0.005 0.000 0.268 152 R C 0.880 177.224 176.300 0.074 0.000 1.006 152 R CA 0.857 56.983 56.100 0.043 0.000 1.088 152 R CB -0.504 29.820 30.300 0.040 0.000 0.950 152 R HN 0.650 nan 8.270 nan 0.000 0.419 153 S N 0.957 116.712 115.700 0.092 0.000 3.018 153 S HA -0.209 4.264 4.470 0.005 0.000 0.274 153 S C 0.088 174.764 174.600 0.126 0.000 1.300 153 S CA 0.613 58.867 58.200 0.091 0.000 1.179 153 S CB -1.028 62.216 63.200 0.072 0.000 1.427 153 S HN 0.518 nan 8.310 nan 0.000 0.668 154 F N 2.794 122.727 119.950 -0.029 0.000 2.490 154 F HA 0.493 5.022 4.527 0.004 0.000 0.336 154 F C 0.423 176.225 175.800 0.002 0.000 1.178 154 F CA 0.174 58.149 58.000 -0.042 0.000 1.301 154 F CB 0.644 39.578 39.000 -0.110 0.000 1.175 154 F HN 0.245 nan 8.300 nan 0.000 0.593 155 D N 4.894 124.773 120.400 -0.868 0.000 2.549 155 D HA 0.085 4.727 4.640 0.005 0.000 0.251 155 D C 0.787 176.538 176.300 -0.914 0.000 1.153 155 D CA -0.605 52.999 54.000 -0.659 0.000 0.861 155 D CB 0.487 40.995 40.800 -0.486 0.000 1.207 155 D HN 0.641 nan 8.370 nan 0.000 0.543 156 W N 3.359 124.438 121.300 -0.368 0.000 2.374 156 W HA -0.134 4.529 4.660 0.004 0.000 0.288 156 W C 0.772 177.220 176.519 -0.118 0.000 1.218 156 W CA 0.219 57.477 57.345 -0.145 0.000 1.245 156 W CB -1.212 28.280 29.460 0.054 0.000 1.126 156 W HN 0.172 nan 8.180 nan 0.000 0.545 157 V N 3.062 122.587 119.914 -0.649 0.000 2.439 157 V HA -0.398 3.725 4.120 0.005 0.000 0.253 157 V C 2.977 178.973 176.094 -0.162 0.000 1.074 157 V CA 3.045 65.077 62.300 -0.447 0.000 1.076 157 V CB -1.386 30.077 31.823 -0.600 0.000 0.664 157 V HN 0.429 nan 8.190 nan 0.000 0.461 158 S N -0.212 115.350 115.700 -0.229 0.000 2.465 158 S HA -0.115 4.358 4.470 0.005 0.000 0.241 158 S C 1.769 176.436 174.600 0.111 0.000 1.000 158 S CA 1.325 59.477 58.200 -0.081 0.000 0.964 158 S CB -0.623 62.493 63.200 -0.140 0.000 0.763 158 S HN 0.590 nan 8.310 nan 0.000 0.512 159 L N 0.282 121.627 121.223 0.203 0.000 2.376 159 L HA 0.230 4.572 4.340 0.005 0.000 0.219 159 L C 0.848 177.823 176.870 0.175 0.000 1.133 159 L CA 0.311 55.314 54.840 0.271 0.000 0.816 159 L CB -0.407 41.856 42.059 0.340 0.000 0.933 159 L HN 0.297 nan 8.230 nan 0.000 0.449 160 L N 0.396 121.700 121.223 0.134 0.000 2.395 160 L HA 0.201 4.544 4.340 0.005 0.000 0.269 160 L C 0.310 177.219 176.870 0.066 0.000 1.133 160 L CA -0.729 54.174 54.840 0.105 0.000 0.812 160 L CB 1.328 43.449 42.059 0.103 0.000 1.125 160 L HN -0.144 nan 8.230 nan 0.000 0.452 161 V N 0.563 120.507 119.914 0.050 0.000 2.901 161 V HA 0.013 4.136 4.120 0.005 0.000 0.307 161 V C -1.781 174.328 176.094 0.025 0.000 1.084 161 V CA -0.833 61.485 62.300 0.030 0.000 1.184 161 V CB -0.035 31.798 31.823 0.017 0.000 0.941 161 V HN 0.655 nan 8.190 nan 0.000 0.493 162 P HA -0.141 nan 4.420 nan 0.000 0.215 162 P C 1.479 178.786 177.300 0.011 0.000 1.157 162 P CA 1.950 65.059 63.100 0.014 0.000 0.874 162 P CB 0.139 31.847 31.700 0.013 0.000 0.790 163 E N -0.524 119.683 120.200 0.011 0.000 2.049 163 E HA -0.167 4.186 4.350 0.005 0.000 0.198 163 E C 2.104 178.711 176.600 0.012 0.000 1.007 163 E CA 1.846 58.252 56.400 0.010 0.000 0.809 163 E CB -1.290 28.415 29.700 0.009 0.000 0.749 163 E HN 0.174 nan 8.360 nan 0.000 0.450 164 S N 0.437 116.147 115.700 0.016 0.000 2.399 164 S HA -0.228 4.245 4.470 0.005 0.000 0.231 164 S C 2.001 176.610 174.600 0.015 0.000 1.022 164 S CA 1.245 59.457 58.200 0.021 0.000 0.983 164 S CB -0.215 63.006 63.200 0.036 0.000 0.803 164 S HN 0.246 nan 8.310 nan 0.000 0.480 165 Q N 0.473 120.279 119.800 0.009 0.000 2.167 165 Q HA -0.094 4.249 4.340 0.005 0.000 0.202 165 Q C 1.854 177.850 176.000 -0.007 0.000 0.970 165 Q CA 0.946 56.743 55.803 -0.010 0.000 0.855 165 Q CB 0.111 28.842 28.738 -0.013 0.000 0.911 165 Q HN 0.435 nan 8.270 nan 0.000 0.438 166 E N -0.635 119.568 120.200 0.005 0.000 2.112 166 E HA -0.095 4.258 4.350 0.005 0.000 0.190 166 E C 2.082 178.696 176.600 0.023 0.000 0.979 166 E CA 0.738 57.144 56.400 0.010 0.000 0.814 166 E CB 0.050 29.756 29.700 0.011 0.000 0.762 166 E HN 0.212 nan 8.360 nan 0.000 0.460 167 V N 1.844 121.771 119.914 0.022 0.000 2.392 167 V HA -0.239 3.884 4.120 0.005 0.000 0.249 167 V C 2.347 178.478 176.094 0.061 0.000 1.059 167 V CA 1.415 63.733 62.300 0.030 0.000 1.051 167 V CB -0.439 31.388 31.823 0.008 0.000 0.658 167 V HN 0.203 nan 8.190 nan 0.000 0.455 168 I N -0.668 119.932 120.570 0.051 0.000 2.353 168 I HA -0.118 4.055 4.170 0.005 0.000 0.248 168 I C 2.674 178.858 176.117 0.112 0.000 1.119 168 I CA 1.007 62.364 61.300 0.096 0.000 1.417 168 I CB -0.338 37.673 38.000 0.019 0.000 1.078 168 I HN 0.261 nan 8.210 nan 0.000 0.421 169 E N 1.199 121.426 120.200 0.044 0.000 2.077 169 E HA -0.279 4.074 4.350 0.005 0.000 0.193 169 E C 1.920 178.540 176.600 0.034 0.000 0.989 169 E CA 1.581 57.992 56.400 0.018 0.000 0.800 169 E CB -0.057 29.643 29.700 -0.001 0.000 0.746 169 E HN 0.543 nan 8.360 nan 0.000 0.452 170 E N -0.634 119.602 120.200 0.061 0.000 2.031 170 E HA -0.205 4.148 4.350 0.005 0.000 0.193 170 E C 2.141 178.802 176.600 0.101 0.000 0.994 170 E CA 1.190 57.630 56.400 0.065 0.000 0.800 170 E CB -0.504 29.238 29.700 0.070 0.000 0.752 170 E HN 0.195 nan 8.360 nan 0.000 0.447 171 F N 1.679 121.621 119.950 -0.013 0.000 2.063 171 F HA -0.262 4.268 4.527 0.004 0.000 0.298 171 F C 2.343 178.135 175.800 -0.013 0.000 1.105 171 F CA 2.285 60.279 58.000 -0.011 0.000 1.215 171 F CB -0.426 38.563 39.000 -0.017 0.000 0.972 171 F HN -0.062 nan 8.300 nan 0.000 0.483 172 R N -0.009 120.386 120.500 -0.174 0.000 2.073 172 R HA -0.114 4.229 4.340 0.005 0.000 0.234 172 R C 2.543 178.727 176.300 -0.194 0.000 1.134 172 R CA 1.402 57.339 56.100 -0.272 0.000 0.952 172 R CB -0.973 29.256 30.300 -0.118 0.000 0.850 172 R HN 0.423 nan 8.270 nan 0.000 0.433 173 A N 0.594 123.353 122.820 -0.102 0.000 1.892 173 A HA -0.176 4.146 4.320 0.005 0.000 0.218 173 A C 2.390 179.924 177.584 -0.085 0.000 1.188 173 A CA 2.024 54.017 52.037 -0.072 0.000 0.631 173 A CB -1.475 17.504 19.000 -0.035 0.000 0.822 173 A HN 0.519 nan 8.150 nan 0.000 0.447 174 G N -0.493 108.252 108.800 -0.092 0.000 2.469 174 G HA2 -0.206 3.757 3.960 0.005 0.000 0.220 174 G HA3 -0.206 3.757 3.960 0.005 0.000 0.220 174 G C 1.545 176.369 174.900 -0.126 0.000 1.136 174 G CA 1.139 46.188 45.100 -0.085 0.000 0.759 174 G HN 0.462 nan 8.290 nan 0.000 0.562 175 L N -0.588 120.505 121.223 -0.217 0.000 2.109 175 L HA 0.045 4.388 4.340 0.005 0.000 0.207 175 L C 3.161 179.956 176.870 -0.125 0.000 1.086 175 L CA 0.662 55.377 54.840 -0.208 0.000 0.760 175 L CB -0.272 41.589 42.059 -0.329 0.000 0.910 175 L HN 0.146 nan 8.230 nan 0.000 0.437 176 R N 0.201 120.635 120.500 -0.111 0.000 2.120 176 R HA -0.191 4.152 4.340 0.005 0.000 0.234 176 R C 2.118 178.385 176.300 -0.054 0.000 1.123 176 R CA 0.928 56.984 56.100 -0.073 0.000 0.975 176 R CB -0.276 29.985 30.300 -0.064 0.000 0.866 176 R HN 0.224 nan 8.270 nan 0.000 0.446 177 K N 1.116 121.483 120.400 -0.054 0.000 2.520 177 K HA -0.158 4.164 4.320 0.005 0.000 0.197 177 K C -0.379 176.202 176.600 -0.032 0.000 1.044 177 K CA 1.410 57.674 56.287 -0.037 0.000 0.938 177 K CB 0.162 32.642 32.500 -0.033 0.000 0.767 177 K HN 0.127 nan 8.250 nan 0.000 0.481 178 D N -1.267 119.110 120.400 -0.039 0.000 2.673 178 D HA 0.178 4.821 4.640 0.005 0.000 0.278 178 D C 0.065 176.347 176.300 -0.030 0.000 1.393 178 D CA 0.411 54.394 54.000 -0.030 0.000 0.805 178 D CB 1.204 41.987 40.800 -0.028 0.000 1.110 178 D HN 0.216 nan 8.370 nan 0.000 0.476 179 G N 0.822 109.603 108.800 -0.033 0.000 2.179 179 G HA2 -0.289 3.674 3.960 0.005 0.000 0.257 179 G HA3 -0.289 3.674 3.960 0.005 0.000 0.257 179 G C 0.075 174.955 174.900 -0.033 0.000 1.010 179 G CA 0.406 45.488 45.100 -0.029 0.000 0.736 179 G HN 0.371 nan 8.290 nan 0.000 0.513 180 L N -1.138 120.058 121.223 -0.046 0.000 2.303 180 L HA 0.940 5.283 4.340 0.005 0.000 0.266 180 L C 0.840 177.668 176.870 -0.071 0.000 1.011 180 L CA -0.670 54.139 54.840 -0.050 0.000 0.818 180 L CB 1.993 44.020 42.059 -0.053 0.000 1.326 180 L HN 0.254 nan 8.230 nan 0.000 0.435 181 G N 0.127 108.891 108.800 -0.060 0.000 2.866 181 G HA2 0.654 4.617 3.960 0.005 0.000 0.289 181 G HA3 0.654 4.617 3.960 0.005 0.000 0.289 181 G C -2.005 172.866 174.900 -0.049 0.000 1.396 181 G CA -0.364 44.692 45.100 -0.072 0.000 0.848 181 G HN 0.311 nan 8.290 nan 0.000 0.515 182 L N 1.113 122.315 121.223 -0.035 0.000 2.420 182 L HA 0.439 4.782 4.340 0.005 0.000 0.260 182 L C -2.423 174.472 176.870 0.041 0.000 1.508 182 L CA -1.305 53.560 54.840 0.041 0.000 0.835 182 L CB 0.986 43.092 42.059 0.077 0.000 1.018 182 L HN 0.256 nan 8.230 nan 0.000 0.520 183 P HA 0.429 nan 4.420 nan 0.000 0.270 183 P C -0.837 176.488 177.300 0.042 0.000 1.223 183 P CA 0.041 63.151 63.100 0.015 0.000 0.785 183 P CB 0.585 32.303 31.700 0.029 0.000 0.923 184 T N -2.304 112.220 114.554 -0.050 0.000 2.881 184 T HA 0.535 4.888 4.350 0.005 0.000 0.291 184 T C 0.400 175.074 174.700 -0.044 0.000 0.990 184 T CA -0.598 61.464 62.100 -0.063 0.000 0.976 184 T CB 1.070 69.643 68.868 -0.492 0.000 0.970 184 T HN 0.378 nan 8.240 nan 0.000 0.438 185 S N 2.662 118.447 115.700 0.143 0.000 3.320 185 S HA 0.785 5.258 4.470 0.005 0.000 0.185 185 S C 0.323 175.100 174.600 0.295 0.000 1.028 185 S CA -0.270 58.020 58.200 0.151 0.000 1.641 185 S CB 0.286 63.590 63.200 0.175 0.000 0.630 185 S HN 1.054 nan 8.310 nan 0.000 0.555 186 T N 1.897 116.656 114.554 0.342 0.000 2.942 186 T HA 0.560 4.913 4.350 0.005 0.000 0.327 186 T C -3.187 171.673 174.700 0.267 0.000 1.360 186 T CA -1.370 60.971 62.100 0.402 0.000 1.055 186 T CB 1.440 70.550 68.868 0.404 0.000 1.261 186 T HN 0.426 nan 8.240 nan 0.000 0.485 187 P HA 0.354 nan 4.420 nan 0.000 0.274 187 P C 0.156 177.453 177.300 -0.005 0.000 1.256 187 P CA -0.133 62.967 63.100 -0.000 0.000 0.795 187 P CB 0.693 32.198 31.700 -0.326 0.000 1.038 188 D N -0.783 119.581 120.400 -0.060 0.000 2.219 188 D HA 0.006 4.649 4.640 0.005 0.000 0.205 188 D C 0.677 176.958 176.300 -0.032 0.000 0.970 188 D CA 1.276 55.277 54.000 0.002 0.000 0.851 188 D CB 0.176 41.038 40.800 0.102 0.000 0.943 188 D HN 0.229 nan 8.370 nan 0.000 0.488 189 L N -1.086 120.053 121.223 -0.141 0.000 2.556 189 L HA 0.563 4.906 4.340 0.005 0.000 0.257 189 L C -2.156 174.580 176.870 -0.223 0.000 0.955 189 L CA -0.634 54.126 54.840 -0.133 0.000 0.850 189 L CB 2.025 44.040 42.059 -0.074 0.000 1.398 189 L HN -0.173 nan 8.230 nan 0.000 0.412 190 A N 3.428 126.163 122.820 -0.142 0.000 2.386 190 A HA 0.836 5.159 4.320 0.005 0.000 0.311 190 A C -1.581 175.945 177.584 -0.096 0.000 1.068 190 A CA -0.556 51.390 52.037 -0.151 0.000 0.743 190 A CB 2.080 21.040 19.000 -0.066 0.000 1.258 190 A HN 0.467 nan 8.150 nan 0.000 0.429 191 V N 2.477 122.328 119.914 -0.105 0.000 2.384 191 V HA 0.603 4.726 4.120 0.005 0.000 0.287 191 V C -0.007 176.078 176.094 -0.015 0.000 1.020 191 V CA -0.419 61.863 62.300 -0.031 0.000 0.850 191 V CB 1.101 32.945 31.823 0.034 0.000 0.987 191 V HN 1.125 nan 8.190 nan 0.000 0.436 192 V N 3.024 122.927 119.914 -0.019 0.000 2.914 192 V HA 0.722 4.845 4.120 0.005 0.000 0.314 192 V C -0.157 175.907 176.094 -0.051 0.000 1.084 192 V CA -0.947 61.337 62.300 -0.026 0.000 0.963 192 V CB 1.937 33.751 31.823 -0.014 0.000 1.025 192 V HN 0.449 nan 8.190 nan 0.000 0.432 193 V N 3.845 123.734 119.914 -0.042 0.000 2.599 193 V HA 0.101 4.224 4.120 0.005 0.000 0.300 193 V C 0.511 176.549 176.094 -0.094 0.000 1.034 193 V CA 0.052 62.322 62.300 -0.051 0.000 1.115 193 V CB 0.801 32.604 31.823 -0.033 0.000 0.934 193 V HN 0.836 nan 8.190 nan 0.000 0.485 194 L N 9.387 130.535 121.223 -0.125 0.000 2.477 194 L HA 0.330 4.673 4.340 0.005 0.000 0.272 194 L C -2.075 174.716 176.870 -0.132 0.000 1.157 194 L CA -0.773 53.950 54.840 -0.196 0.000 0.889 194 L CB 0.533 42.440 42.059 -0.254 0.000 1.158 194 L HN 0.456 nan 8.230 nan 0.000 0.473 195 P HA 0.006 nan 4.420 nan 0.000 0.269 195 P C 0.378 177.561 177.300 -0.196 0.000 1.215 195 P CA -0.113 62.855 63.100 -0.220 0.000 0.780 195 P CB 0.542 32.004 31.700 -0.397 0.000 0.898 196 E N 1.330 121.441 120.200 -0.147 0.000 2.086 196 E HA -0.332 4.021 4.350 0.005 0.000 0.205 196 E C 1.291 177.839 176.600 -0.087 0.000 1.027 196 E CA 1.937 58.283 56.400 -0.090 0.000 0.830 196 E CB -0.136 29.518 29.700 -0.076 0.000 0.751 196 E HN 0.472 nan 8.360 nan 0.000 0.456 197 E N -0.650 119.432 120.200 -0.197 0.000 2.219 197 E HA -0.192 4.161 4.350 0.005 0.000 0.198 197 E C 1.287 177.960 176.600 0.122 0.000 0.998 197 E CA 1.162 57.482 56.400 -0.134 0.000 0.818 197 E CB -0.130 29.386 29.700 -0.306 0.000 0.741 197 E HN 0.348 nan 8.360 nan 0.000 0.477 198 F N 0.122 120.107 119.950 0.058 0.000 2.695 198 F HA 0.230 4.760 4.527 0.004 0.000 0.303 198 F C 1.357 177.220 175.800 0.104 0.000 1.091 198 F CA -0.241 57.832 58.000 0.121 0.000 1.300 198 F CB -0.252 38.826 39.000 0.131 0.000 1.071 198 F HN -0.042 nan 8.300 nan 0.000 0.578 199 Q N 0.620 120.540 119.800 0.200 0.000 2.500 199 Q HA -0.121 4.221 4.340 0.005 0.000 0.213 199 Q C 0.400 176.482 176.000 0.136 0.000 0.974 199 Q CA 1.047 56.927 55.803 0.128 0.000 0.918 199 Q CB -0.279 28.493 28.738 0.057 0.000 0.980 199 Q HN 0.459 nan 8.270 nan 0.000 0.505 200 N N -1.098 117.700 118.700 0.162 0.000 2.433 200 N HA 0.073 4.816 4.740 0.005 0.000 0.270 200 N C -1.455 174.143 175.510 0.147 0.000 1.354 200 N CA -0.286 52.843 53.050 0.132 0.000 0.889 200 N CB 0.575 39.114 38.487 0.087 0.000 1.285 200 N HN -0.177 nan 8.380 nan 0.000 0.503 201 D N 0.888 121.419 120.400 0.219 0.000 2.225 201 D HA 0.030 4.673 4.640 0.005 0.000 0.248 201 D C 1.121 177.498 176.300 0.130 0.000 1.096 201 D CA -0.243 53.855 54.000 0.164 0.000 0.863 201 D CB 1.462 42.375 40.800 0.188 0.000 1.156 201 D HN 0.539 nan 8.370 nan 0.000 0.450 202 E N 2.803 123.023 120.200 0.034 0.000 2.347 202 E HA -0.168 4.185 4.350 0.005 0.000 0.196 202 E C 1.622 178.198 176.600 -0.040 0.000 1.008 202 E CA 0.417 56.826 56.400 0.016 0.000 0.852 202 E CB -0.010 29.690 29.700 -0.000 0.000 0.783 202 E HN 0.457 nan 8.360 nan 0.000 0.505 203 M N 0.348 119.847 119.600 -0.168 0.000 2.149 203 M HA -0.141 4.342 4.480 0.005 0.000 0.261 203 M C 0.861 176.976 176.300 -0.308 0.000 1.064 203 M CA 1.727 56.835 55.300 -0.320 0.000 1.102 203 M CB -0.230 32.011 32.600 -0.599 0.000 1.369 203 M HN 0.230 nan 8.290 nan 0.000 0.408 204 W N 0.523 121.798 121.300 -0.041 0.000 3.077 204 W HA 0.057 4.720 4.660 0.004 0.000 0.245 204 W C 1.573 178.019 176.519 -0.122 0.000 1.316 204 W CA -0.006 57.261 57.345 -0.130 0.000 1.537 204 W CB -0.054 29.349 29.460 -0.095 0.000 1.131 204 W HN 0.215 nan 8.180 nan 0.000 0.695 205 R N 0.098 120.650 120.500 0.087 0.000 2.476 205 R HA 0.132 4.475 4.340 0.005 0.000 0.276 205 R C -0.254 176.065 176.300 0.032 0.000 0.941 205 R CA 0.018 56.154 56.100 0.061 0.000 1.088 205 R CB 0.288 30.627 30.300 0.066 0.000 1.216 205 R HN 0.215 nan 8.270 nan 0.000 0.533 206 E N 1.780 121.999 120.200 0.033 0.000 2.174 206 E HA 0.150 4.503 4.350 0.005 0.000 0.282 206 E C -0.756 175.902 176.600 0.096 0.000 0.992 206 E CA -0.271 56.159 56.400 0.050 0.000 0.803 206 E CB 1.508 31.235 29.700 0.045 0.000 1.090 206 E HN 0.061 nan 8.360 nan 0.000 0.396 207 E N 2.438 122.676 120.200 0.064 0.000 2.349 207 E HA 0.247 4.600 4.350 0.005 0.000 0.265 207 E C 0.070 176.717 176.600 0.078 0.000 1.064 207 E CA -0.392 56.046 56.400 0.063 0.000 0.886 207 E CB 0.951 30.647 29.700 -0.007 0.000 1.036 207 E HN 0.448 nan 8.360 nan 0.000 0.413 208 I N -1.587 119.028 120.570 0.075 0.000 2.566 208 I HA 0.490 4.663 4.170 0.005 0.000 0.303 208 I C 0.562 176.681 176.117 0.003 0.000 0.983 208 I CA -0.625 60.685 61.300 0.017 0.000 1.235 208 I CB 1.683 39.650 38.000 -0.055 0.000 1.386 208 I HN 0.487 nan 8.210 nan 0.000 0.494 209 A N 3.528 126.351 122.820 0.005 0.000 2.195 209 A HA 0.660 4.983 4.320 0.005 0.000 0.210 209 A C 0.966 178.569 177.584 0.032 0.000 1.165 209 A CA 0.612 52.664 52.037 0.024 0.000 0.806 209 A CB -0.522 18.490 19.000 0.020 0.000 0.847 209 A HN 1.223 nan 8.150 nan 0.000 0.482 210 G N -1.982 106.827 108.800 0.015 0.000 2.322 210 G HA2 0.389 4.352 3.960 0.005 0.000 0.295 210 G HA3 0.389 4.352 3.960 0.005 0.000 0.295 210 G C -0.877 174.032 174.900 0.015 0.000 1.369 210 G CA -0.856 44.269 45.100 0.042 0.000 0.821 210 G HN 0.166 nan 8.290 nan 0.000 0.536 211 L N 2.311 123.574 121.223 0.066 0.000 3.035 211 L HA 0.245 4.587 4.340 0.005 0.000 0.232 211 L C 1.592 178.487 176.870 0.042 0.000 1.341 211 L CA -0.164 54.700 54.840 0.040 0.000 1.177 211 L CB -0.599 41.519 42.059 0.098 0.000 1.555 211 L HN 0.767 nan 8.230 nan 0.000 0.473 212 T N -3.809 110.754 114.554 0.014 0.000 2.855 212 T HA -0.060 4.293 4.350 0.005 0.000 0.322 212 T C 1.259 175.951 174.700 -0.014 0.000 1.088 212 T CA -0.413 61.690 62.100 0.004 0.000 1.104 212 T CB 1.346 70.207 68.868 -0.010 0.000 0.996 212 T HN 0.249 nan 8.240 nan 0.000 0.549 213 R N 1.946 122.442 120.500 -0.007 0.000 2.096 213 R HA 0.045 4.388 4.340 0.005 0.000 0.235 213 R C -0.899 175.376 176.300 -0.042 0.000 1.127 213 R CA 1.011 57.101 56.100 -0.016 0.000 0.968 213 R CB -1.844 28.455 30.300 -0.003 0.000 0.861 213 R HN 0.572 nan 8.270 nan 0.000 0.440 214 P HA -0.049 nan 4.420 nan 0.000 0.217 214 P C 0.405 177.643 177.300 -0.103 0.000 1.150 214 P CA 1.267 64.327 63.100 -0.066 0.000 0.832 214 P CB -0.063 31.604 31.700 -0.055 0.000 0.787 215 N N -0.786 117.847 118.700 -0.112 0.000 2.300 215 N HA -0.083 4.659 4.740 0.005 0.000 0.179 215 N C 1.769 177.146 175.510 -0.222 0.000 1.016 215 N CA 0.879 53.821 53.050 -0.180 0.000 0.876 215 N CB -0.532 37.857 38.487 -0.163 0.000 0.979 215 N HN 0.303 nan 8.380 nan 0.000 0.432 216 Q N 0.594 120.306 119.800 -0.146 0.000 2.077 216 Q HA -0.106 4.237 4.340 0.005 0.000 0.206 216 Q C 2.018 177.928 176.000 -0.150 0.000 0.989 216 Q CA 1.237 56.959 55.803 -0.136 0.000 0.853 216 Q CB -0.173 28.524 28.738 -0.068 0.000 0.907 216 Q HN 0.360 nan 8.270 nan 0.000 0.418 217 I N 0.097 120.592 120.570 -0.124 0.000 2.202 217 I HA -0.269 3.904 4.170 0.005 0.000 0.242 217 I C 2.250 178.272 176.117 -0.159 0.000 1.091 217 I CA 0.574 61.808 61.300 -0.110 0.000 1.368 217 I CB -0.249 37.703 38.000 -0.081 0.000 1.058 217 I HN 0.208 nan 8.210 nan 0.000 0.410 218 L N 0.275 121.371 121.223 -0.213 0.000 2.021 218 L HA -0.255 4.088 4.340 0.005 0.000 0.215 218 L C 2.212 178.833 176.870 -0.416 0.000 1.074 218 L CA 2.067 56.735 54.840 -0.287 0.000 0.760 218 L CB -0.520 41.347 42.059 -0.320 0.000 0.889 218 L HN 0.097 nan 8.230 nan 0.000 0.433 219 L N -0.488 120.411 121.223 -0.539 0.000 2.056 219 L HA -0.104 4.239 4.340 0.005 0.000 0.207 219 L C 2.704 179.432 176.870 -0.236 0.000 1.078 219 L CA 1.895 56.347 54.840 -0.646 0.000 0.749 219 L CB -1.056 40.609 42.059 -0.657 0.000 0.901 219 L HN 0.605 nan 8.230 nan 0.000 0.433 220 S N -1.983 113.635 115.700 -0.137 0.000 2.562 220 S HA 0.081 4.554 4.470 0.005 0.000 0.221 220 S C 1.707 176.385 174.600 0.131 0.000 0.975 220 S CA 0.426 58.626 58.200 -0.000 0.000 0.918 220 S CB -0.239 62.953 63.200 -0.012 0.000 0.772 220 S HN 0.334 nan 8.310 nan 0.000 0.531 221 G N 0.288 109.098 108.800 0.017 0.000 3.044 221 G HA2 0.486 4.449 3.960 0.005 0.000 0.223 221 G HA3 0.486 4.449 3.960 0.005 0.000 0.223 221 G C 1.345 176.156 174.900 -0.148 0.000 1.123 221 G CA 0.247 45.299 45.100 -0.080 0.000 0.765 221 G HN 0.581 nan 8.290 nan 0.000 0.546 222 A N 1.344 124.189 122.820 0.042 0.000 1.917 222 A HA -0.162 4.160 4.320 0.005 0.000 0.219 222 A C 2.166 179.866 177.584 0.193 0.000 1.182 222 A CA 1.955 54.119 52.037 0.212 0.000 0.633 222 A CB -0.878 18.432 19.000 0.517 0.000 0.819 222 A HN 0.817 nan 8.150 nan 0.000 0.448 223 Y N -0.439 119.926 120.300 0.109 0.000 2.256 223 Y HA -0.217 4.336 4.550 0.005 0.000 0.288 223 Y C 2.084 178.049 175.900 0.108 0.000 1.155 223 Y CA 1.588 59.719 58.100 0.052 0.000 1.203 223 Y CB -0.956 37.388 38.460 -0.193 0.000 0.980 223 Y HN 0.393 nan 8.280 nan 0.000 0.530 224 Q N 0.542 119.821 119.800 -0.868 0.000 2.181 224 Q HA -0.172 4.171 4.340 0.005 0.000 0.205 224 Q C 2.238 178.197 176.000 -0.069 0.000 0.980 224 Q CA 1.813 57.319 55.803 -0.496 0.000 0.862 224 Q CB -0.184 28.246 28.738 -0.514 0.000 0.905 224 Q HN 0.604 nan 8.270 nan 0.000 0.429 225 R N -0.290 120.225 120.500 0.025 0.000 2.148 225 R HA -0.073 4.270 4.340 0.005 0.000 0.227 225 R C 1.495 178.002 176.300 0.346 0.000 1.103 225 R CA 0.809 57.017 56.100 0.180 0.000 0.983 225 R CB 0.086 30.506 30.300 0.199 0.000 0.874 225 R HN 0.159 nan 8.270 nan 0.000 0.451 226 L N 0.191 121.597 121.223 0.305 0.000 2.590 226 L HA 0.097 4.440 4.340 0.005 0.000 0.227 226 L C 0.321 177.329 176.870 0.230 0.000 1.099 226 L CA 0.207 55.224 54.840 0.296 0.000 0.872 226 L CB 0.114 42.316 42.059 0.238 0.000 1.088 226 L HN -0.005 nan 8.230 nan 0.000 0.479 227 Q N 0.737 120.685 119.800 0.246 0.000 2.308 227 Q HA 0.181 4.524 4.340 0.005 0.000 0.313 227 Q C 1.225 177.325 176.000 0.167 0.000 1.075 227 Q CA 1.094 57.045 55.803 0.248 0.000 0.995 227 Q CB 0.060 28.962 28.738 0.275 0.000 1.107 227 Q HN 0.427 nan 8.270 nan 0.000 0.380 228 G N 2.885 111.768 108.800 0.137 0.000 2.141 228 G HA2 -0.313 3.650 3.960 0.005 0.000 0.242 228 G HA3 -0.313 3.650 3.960 0.005 0.000 0.242 228 G C 0.560 175.496 174.900 0.060 0.000 0.982 228 G CA 0.343 45.495 45.100 0.087 0.000 0.662 228 G HN 0.682 nan 8.290 nan 0.000 0.527 229 R N -1.070 119.468 120.500 0.063 0.000 2.487 229 R HA 0.316 4.658 4.340 0.005 0.000 0.272 229 R C 0.396 176.693 176.300 -0.004 0.000 0.928 229 R CA 0.158 56.261 56.100 0.003 0.000 1.077 229 R CB 1.254 31.529 30.300 -0.041 0.000 1.265 229 R HN 0.287 nan 8.270 nan 0.000 0.537 230 V N 3.116 123.054 119.914 0.040 0.000 2.432 230 V HA 0.126 4.249 4.120 0.005 0.000 0.275 230 V C 0.374 176.489 176.094 0.035 0.000 1.043 230 V CA -0.540 61.781 62.300 0.035 0.000 0.925 230 V CB 1.412 33.279 31.823 0.072 0.000 0.985 230 V HN 0.102 nan 8.190 nan 0.000 0.466 231 Q N 5.641 125.449 119.800 0.012 0.000 2.373 231 Q HA 0.178 4.521 4.340 0.005 0.000 0.255 231 Q C -1.521 174.496 176.000 0.029 0.000 0.980 231 Q CA -1.693 54.120 55.803 0.016 0.000 0.882 231 Q CB 0.996 29.734 28.738 -0.001 0.000 1.249 231 Q HN 0.389 nan 8.270 nan 0.000 0.438 232 P HA -0.169 nan 4.420 nan 0.000 0.215 232 P C 1.011 178.323 177.300 0.019 0.000 1.157 232 P CA 1.792 64.922 63.100 0.049 0.000 0.874 232 P CB 0.105 31.832 31.700 0.045 0.000 0.790 233 G N -0.576 108.227 108.800 0.006 0.000 2.679 233 G HA2 -0.179 3.783 3.960 0.005 0.000 0.212 233 G HA3 -0.179 3.783 3.960 0.005 0.000 0.212 233 G C 1.103 175.994 174.900 -0.014 0.000 1.137 233 G CA 0.208 45.303 45.100 -0.009 0.000 0.787 233 G HN 0.331 nan 8.290 nan 0.000 0.534 234 E N -0.006 120.190 120.200 -0.007 0.000 2.465 234 E HA 0.115 4.468 4.350 0.005 0.000 0.191 234 E C 0.141 176.734 176.600 -0.011 0.000 1.053 234 E CA -0.340 56.053 56.400 -0.012 0.000 0.869 234 E CB 0.314 30.006 29.700 -0.014 0.000 0.977 234 E HN 0.304 nan 8.360 nan 0.000 0.483 235 I N 1.848 122.409 120.570 -0.015 0.000 2.329 235 I HA 0.011 4.184 4.170 0.005 0.000 0.295 235 I C 0.936 177.030 176.117 -0.038 0.000 1.109 235 I CA 0.371 61.650 61.300 -0.035 0.000 1.297 235 I CB 0.899 38.855 38.000 -0.073 0.000 1.433 235 I HN -0.025 nan 8.210 nan 0.000 0.509 236 S N 5.554 121.247 115.700 -0.011 0.000 2.388 236 S HA 0.108 4.581 4.470 0.005 0.000 0.223 236 S C 0.440 175.100 174.600 0.100 0.000 1.034 236 S CA 0.390 58.620 58.200 0.051 0.000 0.963 236 S CB 0.159 63.411 63.200 0.088 0.000 0.827 236 S HN 0.539 nan 8.310 nan 0.000 0.481 237 L N 0.073 121.284 121.223 -0.021 0.000 2.505 237 L HA 0.740 5.083 4.340 0.005 0.000 0.259 237 L C -1.811 174.864 176.870 -0.325 0.000 0.952 237 L CA -0.602 54.134 54.840 -0.174 0.000 0.840 237 L CB 1.554 43.420 42.059 -0.321 0.000 1.358 237 L HN 0.002 nan 8.230 nan 0.000 0.409 238 A N 3.832 126.351 122.820 -0.502 0.000 2.343 238 A HA 0.865 5.188 4.320 0.005 0.000 0.316 238 A C -1.560 175.430 177.584 -0.990 0.000 1.104 238 A CA -0.526 51.041 52.037 -0.783 0.000 0.768 238 A CB 1.650 20.002 19.000 -1.079 0.000 1.213 238 A HN 0.534 nan 8.150 nan 0.000 0.456 239 V N 1.174 120.553 119.914 -0.891 0.000 2.680 239 V HA 0.779 4.902 4.120 0.005 0.000 0.309 239 V C 0.239 175.823 176.094 -0.850 0.000 1.052 239 V CA -0.330 61.401 62.300 -0.948 0.000 0.908 239 V CB 1.864 32.983 31.823 -1.174 0.000 1.001 239 V HN 1.290 nan 8.190 nan 0.000 0.431 240 A N 4.095 126.528 122.820 -0.646 0.000 2.318 240 A HA 0.882 5.205 4.320 0.005 0.000 0.317 240 A C -1.166 176.181 177.584 -0.395 0.000 1.159 240 A CA -0.309 51.523 52.037 -0.342 0.000 0.799 240 A CB 0.502 19.516 19.000 0.024 0.000 1.194 240 A HN 0.583 nan 8.150 nan 0.000 0.479 241 F N 1.433 121.347 119.950 -0.061 0.000 2.420 241 F HA 0.545 5.074 4.527 0.004 0.000 0.342 241 F C 0.558 176.482 175.800 0.207 0.000 1.113 241 F CA -0.056 57.957 58.000 0.021 0.000 1.059 241 F CB 2.066 40.933 39.000 -0.222 0.000 1.128 241 F HN 0.437 nan 8.300 nan 0.000 0.475 242 K N 2.970 123.686 120.400 0.527 0.000 2.637 242 K HA 0.266 4.588 4.320 0.005 0.000 0.248 242 K C 0.664 177.425 176.600 0.268 0.000 0.971 242 K CA -0.720 55.774 56.287 0.346 0.000 0.858 242 K CB 2.195 34.818 32.500 0.205 0.000 1.170 242 K HN 0.572 nan 8.250 nan 0.000 0.443 243 R N 0.914 121.483 120.500 0.116 0.000 2.091 243 R HA -0.081 4.262 4.340 0.005 0.000 0.238 243 R C 0.587 176.759 176.300 -0.214 0.000 1.136 243 R CA 1.791 57.674 56.100 -0.363 0.000 0.959 243 R CB 0.185 30.274 30.300 -0.353 0.000 0.856 243 R HN 0.675 nan 8.270 nan 0.000 0.437 244 S N -1.182 114.475 115.700 -0.070 0.000 2.632 244 S HA 0.559 5.032 4.470 0.005 0.000 0.289 244 S C -0.531 174.070 174.600 0.002 0.000 1.115 244 S CA -1.127 57.046 58.200 -0.044 0.000 0.889 244 S CB 2.085 65.260 63.200 -0.043 0.000 1.116 244 S HN 0.080 nan 8.310 nan 0.000 0.486 245 L N 1.101 122.322 121.223 -0.003 0.000 2.330 245 L HA 0.737 5.080 4.340 0.005 0.000 0.271 245 L C -0.001 176.867 176.870 -0.003 0.000 1.013 245 L CA -1.022 53.818 54.840 -0.000 0.000 0.816 245 L CB 1.509 43.553 42.059 -0.024 0.000 1.287 245 L HN 0.579 nan 8.230 nan 0.000 0.435 246 R N -0.064 120.436 120.500 -0.000 0.000 2.771 246 R HA 0.265 4.608 4.340 0.005 0.000 0.274 246 R C 0.723 177.022 176.300 -0.001 0.000 0.987 246 R CA -0.396 55.707 56.100 0.004 0.000 0.908 246 R CB 1.964 32.276 30.300 0.019 0.000 1.213 246 R HN 0.789 nan 8.270 nan 0.000 0.468 247 S N 0.160 115.864 115.700 0.006 0.000 2.400 247 S HA -0.199 4.274 4.470 0.005 0.000 0.232 247 S C 1.062 175.722 174.600 0.100 0.000 1.025 247 S CA 1.793 60.004 58.200 0.017 0.000 0.993 247 S CB -0.215 63.006 63.200 0.036 0.000 0.808 247 S HN 0.724 nan 8.310 nan 0.000 0.478 248 D N 1.080 121.544 120.400 0.107 0.000 2.347 248 D HA -0.083 4.560 4.640 0.005 0.000 0.215 248 D C 1.410 177.817 176.300 0.179 0.000 0.976 248 D CA 0.304 54.403 54.000 0.165 0.000 0.884 248 D CB -0.375 40.478 40.800 0.089 0.000 0.915 248 D HN 0.422 nan 8.370 nan 0.000 0.526 249 R N 0.244 120.803 120.500 0.097 0.000 2.515 249 R HA 0.322 4.664 4.340 0.005 0.000 0.294 249 R C 1.227 177.557 176.300 0.050 0.000 1.021 249 R CA -0.131 56.020 56.100 0.085 0.000 1.081 249 R CB 0.315 30.654 30.300 0.064 0.000 1.263 249 R HN 0.217 nan 8.270 nan 0.000 0.557 250 L N -1.289 119.900 121.223 -0.057 0.000 2.556 250 L HA 0.122 4.465 4.340 0.005 0.000 0.226 250 L C 1.013 177.754 176.870 -0.214 0.000 1.089 250 L CA 0.442 55.141 54.840 -0.235 0.000 0.864 250 L CB 0.073 41.727 42.059 -0.676 0.000 1.067 250 L HN 0.159 nan 8.230 nan 0.000 0.477 251 Y N -0.611 119.738 120.300 0.082 0.000 2.490 251 Y HA -0.030 4.521 4.550 0.001 0.000 0.285 251 Y C 2.722 178.700 175.900 0.129 0.000 1.117 251 Y CA 0.349 58.505 58.100 0.095 0.000 1.262 251 Y CB 0.006 38.498 38.460 0.052 0.000 1.043 251 Y HN 0.125 nan 8.280 nan 0.000 0.553 252 Q N 1.129 121.065 119.800 0.226 0.000 2.050 252 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 252 Q C -0.914 175.193 176.000 0.179 0.000 0.980 252 Q CA 1.713 57.640 55.803 0.206 0.000 0.840 252 Q CB -1.153 27.687 28.738 0.170 0.000 0.898 252 Q HN 0.292 nan 8.270 nan 0.000 0.424 253 P HA -0.128 nan 4.420 nan 0.000 0.216 253 P C 1.556 178.672 177.300 -0.305 0.000 1.153 253 P CA 0.758 63.831 63.100 -0.045 0.000 0.848 253 P CB -0.225 31.470 31.700 -0.007 0.000 0.787 254 L N -1.388 119.793 121.223 -0.070 0.000 2.017 254 L HA -0.168 4.174 4.340 0.005 0.000 0.208 254 L C 2.333 179.183 176.870 -0.033 0.000 1.073 254 L CA 1.837 56.646 54.840 -0.052 0.000 0.745 254 L CB -1.706 40.435 42.059 0.137 0.000 0.894 254 L HN -0.064 nan 8.230 nan 0.000 0.432 255 Y N 0.297 120.603 120.300 0.010 0.000 2.163 255 Y HA -0.247 4.306 4.550 0.004 0.000 0.288 255 Y C 2.647 178.549 175.900 0.005 0.000 1.136 255 Y CA 2.111 60.232 58.100 0.035 0.000 1.147 255 Y CB -0.111 38.399 38.460 0.083 0.000 0.987 255 Y HN 0.352 nan 8.280 nan 0.000 0.509 256 E N 0.342 120.569 120.200 0.045 0.000 2.110 256 E HA -0.164 4.189 4.350 0.005 0.000 0.193 256 E C 2.208 178.718 176.600 -0.149 0.000 0.988 256 E CA 1.326 57.746 56.400 0.034 0.000 0.804 256 E CB -0.508 29.327 29.700 0.224 0.000 0.745 256 E HN 0.516 nan 8.360 nan 0.000 0.458 257 A N 0.822 123.366 122.820 -0.461 0.000 1.902 257 A HA -0.229 4.094 4.320 0.005 0.000 0.217 257 A C 2.069 179.502 177.584 -0.251 0.000 1.181 257 A CA 1.701 53.412 52.037 -0.543 0.000 0.623 257 A CB -0.716 17.687 19.000 -0.996 0.000 0.818 257 A HN 0.280 nan 8.150 nan 0.000 0.443 258 N N 0.053 118.597 118.700 -0.259 0.000 2.104 258 N HA -0.136 4.607 4.740 0.005 0.000 0.190 258 N C 1.771 177.166 175.510 -0.191 0.000 1.024 258 N CA 1.724 54.656 53.050 -0.196 0.000 0.853 258 N CB -0.310 38.052 38.487 -0.209 0.000 1.008 258 N HN 0.281 nan 8.380 nan 0.000 0.424 259 V N 1.889 121.638 119.914 -0.275 0.000 2.358 259 V HA -0.184 3.938 4.120 0.005 0.000 0.246 259 V C 2.420 178.548 176.094 0.058 0.000 1.047 259 V CA 1.274 63.502 62.300 -0.120 0.000 1.035 259 V CB -0.342 31.430 31.823 -0.084 0.000 0.658 259 V HN 0.276 nan 8.190 nan 0.000 0.452 260 M N -0.932 118.680 119.600 0.020 0.000 2.086 260 M HA -0.269 4.214 4.480 0.005 0.000 0.261 260 M C 2.367 178.622 176.300 -0.076 0.000 1.067 260 M CA 1.986 57.213 55.300 -0.121 0.000 1.116 260 M CB -0.477 31.881 32.600 -0.404 0.000 1.348 260 M HN 0.329 nan 8.290 nan 0.000 0.407 261 Q N 0.308 120.077 119.800 -0.052 0.000 2.084 261 Q HA -0.165 4.178 4.340 0.005 0.000 0.202 261 Q C 2.108 178.089 176.000 -0.031 0.000 0.978 261 Q CA 1.390 57.196 55.803 0.006 0.000 0.844 261 Q CB -0.247 28.539 28.738 0.080 0.000 0.898 261 Q HN 0.498 nan 8.270 nan 0.000 0.426 262 L N 0.251 121.408 121.223 -0.111 0.000 1.989 262 L HA -0.250 4.092 4.340 0.005 0.000 0.211 262 L C 1.994 178.658 176.870 -0.343 0.000 1.071 262 L CA 1.386 56.004 54.840 -0.369 0.000 0.749 262 L CB -0.128 41.666 42.059 -0.442 0.000 0.890 262 L HN 0.251 nan 8.230 nan 0.000 0.431 263 L N -0.965 120.177 121.223 -0.135 0.000 2.007 263 L HA -0.210 4.132 4.340 0.005 0.000 0.205 263 L C 2.489 179.344 176.870 -0.025 0.000 1.073 263 L CA 1.216 56.011 54.840 -0.075 0.000 0.744 263 L CB -0.548 41.593 42.059 0.138 0.000 0.898 263 L HN 0.268 nan 8.230 nan 0.000 0.435 264 L N -0.466 120.791 121.223 0.057 0.000 1.989 264 L HA -0.228 4.114 4.340 0.005 0.000 0.211 264 L C 2.594 179.465 176.870 0.001 0.000 1.071 264 L CA 1.584 56.447 54.840 0.038 0.000 0.749 264 L CB -0.552 41.508 42.059 0.002 0.000 0.890 264 L HN 0.287 nan 8.230 nan 0.000 0.431 265 E N -0.225 119.975 120.200 -0.001 0.000 2.021 265 E HA -0.104 4.249 4.350 0.005 0.000 0.189 265 E C 2.248 178.859 176.600 0.018 0.000 0.980 265 E CA 0.956 57.373 56.400 0.027 0.000 0.803 265 E CB -0.429 29.323 29.700 0.086 0.000 0.766 265 E HN 0.507 nan 8.360 nan 0.000 0.449 266 G N 1.517 110.305 108.800 -0.021 0.000 2.422 266 G HA2 -0.227 3.736 3.960 0.005 0.000 0.218 266 G HA3 -0.227 3.736 3.960 0.005 0.000 0.218 266 G C 1.569 176.420 174.900 -0.081 0.000 1.146 266 G CA 0.730 45.821 45.100 -0.015 0.000 0.769 266 G HN 0.009 nan 8.290 nan 0.000 0.547 267 K N -0.656 119.646 120.400 -0.163 0.000 2.412 267 K HA 0.368 4.691 4.320 0.005 0.000 0.202 267 K C 1.202 177.746 176.600 -0.093 0.000 1.102 267 K CA 0.022 56.198 56.287 -0.184 0.000 1.027 267 K CB 0.986 33.271 32.500 -0.359 0.000 0.931 267 K HN 0.337 nan 8.250 nan 0.000 0.557 268 L N -0.143 121.050 121.223 -0.051 0.000 3.229 268 L HA 0.267 4.610 4.340 0.005 0.000 0.286 268 L C 0.660 177.528 176.870 -0.004 0.000 1.239 268 L CA -0.018 54.812 54.840 -0.017 0.000 1.035 268 L CB 0.724 42.786 42.059 0.006 0.000 1.408 268 L HN 0.241 nan 8.230 nan 0.000 0.593 269 G N 1.072 109.870 108.800 -0.003 0.000 2.187 269 G HA2 -0.318 3.645 3.960 0.005 0.000 0.261 269 G HA3 -0.318 3.645 3.960 0.005 0.000 0.261 269 G C 0.488 175.392 174.900 0.006 0.000 1.000 269 G CA 0.420 45.524 45.100 0.006 0.000 0.718 269 G HN 0.534 nan 8.290 nan 0.000 0.519 270 A N -0.016 122.807 122.820 0.006 0.000 2.313 270 A HA 0.777 5.100 4.320 0.005 0.000 0.261 270 A C -0.974 176.610 177.584 -0.001 0.000 1.090 270 A CA -0.660 51.377 52.037 -0.000 0.000 0.807 270 A CB 0.465 19.463 19.000 -0.004 0.000 1.055 270 A HN 0.247 nan 8.150 nan 0.000 0.492 271 P HA 0.174 nan 4.420 nan 0.000 0.275 271 P C -0.500 176.765 177.300 -0.059 0.000 1.266 271 P CA -0.737 62.346 63.100 -0.029 0.000 0.793 271 P CB 0.298 31.974 31.700 -0.040 0.000 1.074 272 K N 0.608 120.937 120.400 -0.117 0.000 2.476 272 K HA -0.036 4.287 4.320 0.005 0.000 0.273 272 K C -0.886 175.591 176.600 -0.206 0.000 1.056 272 K CA 0.226 56.335 56.287 -0.297 0.000 1.150 272 K CB -0.293 31.965 32.500 -0.405 0.000 0.838 272 K HN 0.111 nan 8.250 nan 0.000 0.486 273 V N 5.948 125.760 119.914 -0.171 0.000 2.389 273 V HA 0.056 4.178 4.120 0.005 0.000 0.264 273 V C 0.077 176.144 176.094 -0.045 0.000 1.049 273 V CA -0.326 61.926 62.300 -0.080 0.000 0.932 273 V CB 1.000 32.795 31.823 -0.048 0.000 1.011 273 V HN 0.731 nan 8.190 nan 0.000 0.475 274 E N 4.973 125.158 120.200 -0.025 0.000 2.180 274 E HA 0.327 4.680 4.350 0.005 0.000 0.283 274 E C -0.874 175.726 176.600 0.000 0.000 1.061 274 E CA 0.084 56.493 56.400 0.016 0.000 0.861 274 E CB 1.471 31.228 29.700 0.096 0.000 1.056 274 E HN 0.594 nan 8.360 nan 0.000 0.407 275 F N 2.878 122.744 119.950 -0.140 0.000 2.585 275 F HA 0.178 4.708 4.527 0.005 0.000 0.319 275 F C -0.349 175.330 175.800 -0.203 0.000 1.165 275 F CA -0.566 57.318 58.000 -0.193 0.000 0.949 275 F CB 1.302 40.195 39.000 -0.178 0.000 1.218 275 F HN 0.367 nan 8.300 nan 0.000 0.453 276 E N 4.287 124.517 120.200 0.049 0.000 2.392 276 E HA 0.726 5.079 4.350 0.005 0.000 0.269 276 E C -1.967 174.608 176.600 -0.041 0.000 0.924 276 E CA -1.080 55.327 56.400 0.012 0.000 0.784 276 E CB 2.844 32.534 29.700 -0.017 0.000 1.292 276 E HN 0.310 nan 8.360 nan 0.000 0.447 277 V N 1.324 121.210 119.914 -0.048 0.000 2.540 277 V HA 0.313 4.436 4.120 0.005 0.000 0.302 277 V C -0.756 175.463 176.094 0.210 0.000 1.035 277 V CA -0.657 61.612 62.300 -0.052 0.000 0.873 277 V CB 1.407 33.091 31.823 -0.232 0.000 0.992 277 V HN 0.628 nan 8.190 nan 0.000 0.428 278 H N 2.039 121.099 119.070 -0.017 0.000 2.459 278 H HA 0.644 5.202 4.556 0.004 0.000 0.332 278 H C -0.281 175.251 175.328 0.340 0.000 1.094 278 H CA -0.376 55.781 56.048 0.181 0.000 1.224 278 H CB 2.293 32.215 29.762 0.266 0.000 1.449 278 H HN 0.633 nan 8.280 nan 0.000 0.484 279 T N 2.206 116.965 114.554 0.343 0.000 2.883 279 T HA 0.316 4.668 4.350 0.005 0.000 0.296 279 T C 0.389 175.118 174.700 0.049 0.000 1.117 279 T CA -0.613 61.614 62.100 0.212 0.000 1.006 279 T CB 1.299 70.220 68.868 0.088 0.000 1.191 279 T HN 0.515 nan 8.240 nan 0.000 0.508 280 L N 1.282 122.410 121.223 -0.159 0.000 2.638 280 L HA 0.562 4.905 4.340 0.005 0.000 0.232 280 L C 0.817 177.635 176.870 -0.087 0.000 1.099 280 L CA -0.111 54.634 54.840 -0.158 0.000 0.883 280 L CB 0.613 42.468 42.059 -0.340 0.000 1.136 280 L HN 0.682 nan 8.230 nan 0.000 0.492 281 A N 0.422 123.200 122.820 -0.070 0.000 3.007 281 A HA 0.459 4.782 4.320 0.005 0.000 0.314 281 A C -2.229 175.349 177.584 -0.009 0.000 1.153 281 A CA -0.609 51.410 52.037 -0.030 0.000 0.780 281 A CB 0.327 19.299 19.000 -0.048 0.000 1.258 281 A HN -0.146 nan 8.150 nan 0.000 0.460 282 P HA -0.046 nan 4.420 nan 0.000 0.242 282 P C -0.028 177.294 177.300 0.037 0.000 1.197 282 P CA 0.403 63.509 63.100 0.009 0.000 0.765 282 P CB -0.159 31.571 31.700 0.050 0.000 0.936 283 E N 0.145 120.370 120.200 0.041 0.000 2.068 283 E HA -0.166 4.186 4.350 0.005 0.000 0.192 283 E C 0.882 177.510 176.600 0.046 0.000 1.358 283 E CA 0.810 57.232 56.400 0.036 0.000 0.696 283 E CB -2.051 27.659 29.700 0.016 0.000 1.065 283 E HN 0.524 nan 8.360 nan 0.000 0.327 284 G N -0.680 108.167 108.800 0.078 0.000 2.334 284 G HA2 -0.041 3.922 3.960 0.005 0.000 0.315 284 G HA3 -0.041 3.922 3.960 0.005 0.000 0.315 284 G C 0.260 175.250 174.900 0.150 0.000 1.284 284 G CA 0.015 45.165 45.100 0.083 0.000 0.985 284 G HN 0.338 nan 8.290 nan 0.000 0.504 285 T N -1.398 113.239 114.554 0.139 0.000 3.054 285 T HA 0.122 4.475 4.350 0.005 0.000 0.255 285 T C 1.969 176.778 174.700 0.183 0.000 1.035 285 T CA 1.105 63.340 62.100 0.225 0.000 0.941 285 T CB -0.480 68.464 68.868 0.128 0.000 1.026 285 T HN 0.850 nan 8.240 nan 0.000 0.533 286 N N 3.353 122.102 118.700 0.081 0.000 2.103 286 N HA -0.310 4.433 4.740 0.005 0.000 0.200 286 N C 2.066 177.542 175.510 -0.056 0.000 1.016 286 N CA 1.977 55.033 53.050 0.009 0.000 0.890 286 N CB -1.083 37.392 38.487 -0.019 0.000 1.075 286 N HN 0.560 nan 8.380 nan 0.000 0.506 287 A N 0.472 123.214 122.820 -0.130 0.000 1.972 287 A HA -0.007 4.315 4.320 0.005 0.000 0.219 287 A C 2.058 179.475 177.584 -0.278 0.000 1.169 287 A CA 1.026 52.859 52.037 -0.341 0.000 0.635 287 A CB -0.862 17.909 19.000 -0.382 0.000 0.810 287 A HN 0.298 nan 8.150 nan 0.000 0.446 288 F N -0.403 119.540 119.950 -0.012 0.000 2.234 288 F HA -0.114 4.414 4.527 0.002 0.000 0.299 288 F C 2.349 178.168 175.800 0.031 0.000 1.087 288 F CA 1.361 59.395 58.000 0.057 0.000 1.340 288 F CB -0.383 38.653 39.000 0.060 0.000 1.031 288 F HN 0.034 nan 8.300 nan 0.000 0.500 289 V N -0.770 119.236 119.914 0.154 0.000 2.379 289 V HA -0.237 3.886 4.120 0.005 0.000 0.245 289 V C 2.204 178.307 176.094 0.015 0.000 1.044 289 V CA 2.239 64.589 62.300 0.083 0.000 1.036 289 V CB -1.019 30.839 31.823 0.058 0.000 0.664 289 V HN 0.350 nan 8.190 nan 0.000 0.453 290 T N -0.679 113.814 114.554 -0.103 0.000 2.720 290 T HA -0.207 4.146 4.350 0.005 0.000 0.268 290 T C 1.543 176.148 174.700 -0.158 0.000 1.037 290 T CA 1.634 63.604 62.100 -0.216 0.000 1.144 290 T CB -0.384 68.175 68.868 -0.515 0.000 0.864 290 T HN 0.437 nan 8.240 nan 0.000 0.444 291 Y N 1.710 121.987 120.300 -0.038 0.000 2.465 291 Y HA 0.205 4.760 4.550 0.008 0.000 0.311 291 Y C 1.837 177.746 175.900 0.016 0.000 1.204 291 Y CA -0.786 57.293 58.100 -0.035 0.000 1.272 291 Y CB -0.624 37.802 38.460 -0.056 0.000 1.083 291 Y HN 0.410 nan 8.280 nan 0.000 0.508 292 E N -0.252 120.041 120.200 0.156 0.000 2.474 292 E HA 0.217 4.570 4.350 0.005 0.000 0.195 292 E C 0.918 177.572 176.600 0.090 0.000 1.039 292 E CA -0.108 56.365 56.400 0.122 0.000 0.881 292 E CB 0.258 30.020 29.700 0.102 0.000 0.970 292 E HN 0.259 nan 8.360 nan 0.000 0.486 293 A N 1.769 124.641 122.820 0.087 0.000 2.540 293 A HA 0.338 4.661 4.320 0.005 0.000 0.239 293 A C 0.477 178.090 177.584 0.048 0.000 1.061 293 A CA 0.187 52.263 52.037 0.064 0.000 0.758 293 A CB 0.180 19.223 19.000 0.073 0.000 0.991 293 A HN 0.229 nan 8.150 nan 0.000 0.502 294 A N 2.359 125.193 122.820 0.023 0.000 2.366 294 A HA 0.506 4.829 4.320 0.005 0.000 0.249 294 A C 0.923 178.485 177.584 -0.036 0.000 1.084 294 A CA 0.373 52.402 52.037 -0.013 0.000 0.794 294 A CB 0.040 19.024 19.000 -0.027 0.000 1.034 294 A HN 1.471 nan 8.150 nan 0.000 0.491 295 S N 0.505 116.140 115.700 -0.108 0.000 2.516 295 S HA 0.203 4.675 4.470 0.005 0.000 0.282 295 S C 1.265 175.827 174.600 -0.063 0.000 1.286 295 S CA -0.509 57.626 58.200 -0.108 0.000 1.066 295 S CB -0.444 62.617 63.200 -0.231 0.000 0.884 295 S HN 0.509 nan 8.310 nan 0.000 0.491 296 L N 4.806 126.026 121.223 -0.005 0.000 2.027 296 L HA -0.075 4.268 4.340 0.005 0.000 0.206 296 L C 2.082 178.979 176.870 0.045 0.000 1.074 296 L CA 1.463 56.317 54.840 0.024 0.000 0.745 296 L CB -0.756 41.336 42.059 0.054 0.000 0.898 296 L HN 0.777 nan 8.230 nan 0.000 0.433 297 Y N 1.287 121.560 120.300 -0.045 0.000 2.128 297 Y HA -0.201 4.352 4.550 0.004 0.000 0.284 297 Y C 2.405 178.279 175.900 -0.045 0.000 1.154 297 Y CA 1.466 59.548 58.100 -0.030 0.000 1.149 297 Y CB -0.752 37.693 38.460 -0.025 0.000 0.976 297 Y HN 0.080 nan 8.280 nan 0.000 0.505 298 G N 0.551 109.352 108.800 0.001 0.000 2.586 298 G HA2 -0.324 3.639 3.960 0.005 0.000 0.218 298 G HA3 -0.324 3.639 3.960 0.005 0.000 0.218 298 G C 1.784 176.607 174.900 -0.128 0.000 1.216 298 G CA 1.451 46.493 45.100 -0.096 0.000 0.786 298 G HN 0.454 nan 8.290 nan 0.000 0.583 299 L N 0.717 121.880 121.223 -0.101 0.000 1.976 299 L HA -0.269 4.073 4.340 0.005 0.000 0.223 299 L C 3.485 180.295 176.870 -0.101 0.000 1.081 299 L CA 1.732 56.523 54.840 -0.081 0.000 0.784 299 L CB -0.628 41.401 42.059 -0.051 0.000 0.896 299 L HN 0.351 nan 8.230 nan 0.000 0.438 300 A N -0.932 121.816 122.820 -0.119 0.000 1.958 300 A HA -0.264 4.059 4.320 0.005 0.000 0.221 300 A C 2.101 179.577 177.584 -0.180 0.000 1.178 300 A CA 2.144 54.100 52.037 -0.135 0.000 0.642 300 A CB -0.482 18.436 19.000 -0.137 0.000 0.816 300 A HN 0.576 nan 8.150 nan 0.000 0.453 301 E N -1.353 118.690 120.200 -0.260 0.000 2.024 301 E HA 0.327 4.680 4.350 0.005 0.000 0.190 301 E C 1.280 177.805 176.600 -0.125 0.000 0.974 301 E CA 0.352 56.618 56.400 -0.223 0.000 0.810 301 E CB -0.286 29.238 29.700 -0.293 0.000 0.775 301 E HN 0.752 nan 8.360 nan 0.000 0.453 306 V N 3.654 123.575 119.914 0.012 0.000 2.459 306 V HA 0.689 4.812 4.120 0.005 0.000 0.295 306 V C 0.001 176.090 176.094 -0.008 0.000 1.029 306 V CA -0.223 62.041 62.300 -0.060 0.000 0.874 306 V CB 1.501 33.281 31.823 -0.072 0.000 0.985 306 V HN 1.210 nan 8.190 nan 0.000 0.438 307 H N 2.605 121.687 119.070 0.020 0.000 2.812 307 H HA 0.773 5.331 4.556 0.004 0.000 0.355 307 H C -0.276 175.067 175.328 0.024 0.000 1.207 307 H CA -1.282 54.779 56.048 0.022 0.000 1.217 307 H CB 0.850 30.625 29.762 0.022 0.000 1.874 307 H HN 0.464 nan 8.280 nan 0.000 0.581 308 R N -0.165 120.452 120.500 0.194 0.000 2.641 308 R HA 0.376 4.718 4.340 0.005 0.000 0.269 308 R C 0.748 177.165 176.300 0.194 0.000 1.074 308 R CA 0.142 56.321 56.100 0.131 0.000 1.133 308 R CB 0.651 31.020 30.300 0.116 0.000 1.029 308 R HN 0.832 nan 8.270 nan 0.000 0.488 309 A N 3.314 126.177 122.820 0.073 0.000 1.898 309 A HA -0.025 4.298 4.320 0.005 0.000 0.216 309 A C 0.875 178.444 177.584 -0.026 0.000 1.181 309 A CA 0.953 53.003 52.037 0.021 0.000 0.620 309 A CB 0.047 19.013 19.000 -0.057 0.000 0.819 309 A HN 0.436 nan 8.150 nan 0.000 0.442 310 I N 0.506 121.055 120.570 -0.034 0.000 2.355 310 I HA 0.183 4.356 4.170 0.005 0.000 0.288 310 I C 1.492 177.616 176.117 0.012 0.000 0.999 310 I CA -0.377 60.873 61.300 -0.082 0.000 1.163 310 I CB 1.229 39.084 38.000 -0.243 0.000 1.316 310 I HN 0.534 nan 8.210 nan 0.000 0.454 311 R N 4.995 125.521 120.500 0.042 0.000 2.120 311 R HA 0.024 4.367 4.340 0.005 0.000 0.234 311 R C 0.255 176.594 176.300 0.065 0.000 1.123 311 R CA 1.056 57.193 56.100 0.060 0.000 0.975 311 R CB 0.522 30.857 30.300 0.058 0.000 0.866 311 R HN 0.691 nan 8.270 nan 0.000 0.446 312 E N -0.326 119.900 120.200 0.042 0.000 2.388 312 E HA 0.218 4.571 4.350 0.005 0.000 0.281 312 E C -2.162 174.472 176.600 0.056 0.000 1.046 312 E CA -0.803 55.650 56.400 0.088 0.000 0.825 312 E CB 1.394 31.153 29.700 0.099 0.000 1.243 312 E HN 0.074 nan 8.360 nan 0.000 0.438 313 L N 4.362 125.665 121.223 0.132 0.000 2.265 313 L HA 0.482 4.824 4.340 0.005 0.000 0.289 313 L C -1.682 175.328 176.870 0.233 0.000 1.033 313 L CA -0.390 54.497 54.840 0.079 0.000 0.814 313 L CB 0.660 42.667 42.059 -0.087 0.000 1.203 313 L HN 0.508 nan 8.230 nan 0.000 0.423 314 Y N 5.020 125.340 120.300 0.033 0.000 2.352 314 Y HA 0.654 5.207 4.550 0.006 0.000 0.339 314 Y C -1.032 174.881 175.900 0.022 0.000 0.992 314 Y CA -1.127 56.963 58.100 -0.016 0.000 1.100 314 Y CB 1.757 40.060 38.460 -0.262 0.000 1.192 314 Y HN 0.311 nan 8.280 nan 0.000 0.458 315 V N 8.850 128.501 119.914 -0.439 0.000 2.250 315 V HA 0.294 4.417 4.120 0.005 0.000 0.268 315 V C -2.301 173.430 176.094 -0.605 0.000 1.043 315 V CA -1.791 60.285 62.300 -0.372 0.000 0.814 315 V CB 0.486 32.293 31.823 -0.027 0.000 1.072 315 V HN 0.692 nan 8.190 nan 0.000 0.451 316 P HA 0.138 nan 4.420 nan 0.000 0.260 316 P C -2.127 175.139 177.300 -0.056 0.000 1.207 316 P CA -0.894 61.898 63.100 -0.512 0.000 0.780 316 P CB 1.030 32.602 31.700 -0.212 0.000 0.789 317 P HA -0.026 nan 4.420 nan 0.000 0.221 317 P C 0.403 177.767 177.300 0.107 0.000 1.155 317 P CA 1.183 64.325 63.100 0.070 0.000 0.812 317 P CB 0.358 32.097 31.700 0.065 0.000 0.801 318 T N -5.680 108.889 114.554 0.024 0.000 2.864 318 T HA 0.687 5.040 4.350 0.005 0.000 0.299 318 T C 1.026 175.575 174.700 -0.252 0.000 1.166 318 T CA -0.194 61.900 62.100 -0.009 0.000 1.007 318 T CB 1.519 70.412 68.868 0.042 0.000 1.219 318 T HN -0.082 nan 8.240 nan 0.000 0.506 319 A N 0.947 123.601 122.820 -0.277 0.000 1.902 319 A HA 0.243 4.565 4.320 0.005 0.000 0.217 319 A C 2.579 180.105 177.584 -0.097 0.000 1.181 319 A CA 2.181 54.026 52.037 -0.320 0.000 0.623 319 A CB -1.554 17.396 19.000 -0.082 0.000 0.818 319 A HN 1.439 nan 8.150 nan 0.000 0.443 320 A N -0.147 122.682 122.820 0.016 0.000 1.908 320 A HA -0.263 4.059 4.320 0.005 0.000 0.218 320 A C 1.836 179.514 177.584 0.157 0.000 1.181 320 A CA 2.329 54.457 52.037 0.152 0.000 0.627 320 A CB -0.864 18.211 19.000 0.126 0.000 0.818 320 A HN 0.566 nan 8.150 nan 0.000 0.445 321 D N -0.882 119.573 120.400 0.092 0.000 2.104 321 D HA -0.160 4.483 4.640 0.005 0.000 0.194 321 D C 1.813 178.185 176.300 0.120 0.000 0.994 321 D CA 1.400 55.476 54.000 0.126 0.000 0.830 321 D CB -0.156 40.728 40.800 0.141 0.000 0.959 321 D HN 0.275 nan 8.370 nan 0.000 0.452 322 L N 0.573 121.839 121.223 0.072 0.000 2.012 322 L HA -0.102 4.241 4.340 0.005 0.000 0.210 322 L C 2.123 178.992 176.870 -0.002 0.000 1.073 322 L CA 2.344 57.236 54.840 0.086 0.000 0.748 322 L CB -1.153 40.905 42.059 -0.002 0.000 0.891 322 L HN 0.081 nan 8.230 nan 0.000 0.431 323 A N -0.392 122.387 122.820 -0.068 0.000 1.883 323 A HA -0.249 4.074 4.320 0.005 0.000 0.217 323 A C 2.451 179.848 177.584 -0.312 0.000 1.186 323 A CA 2.014 53.876 52.037 -0.292 0.000 0.624 323 A CB -0.634 18.073 19.000 -0.488 0.000 0.822 323 A HN 0.536 nan 8.150 nan 0.000 0.444 324 R N -1.222 119.278 120.500 0.000 0.000 2.091 324 R HA -0.142 4.201 4.340 0.005 0.000 0.238 324 R C 2.543 178.923 176.300 0.132 0.000 1.136 324 R CA 1.675 57.902 56.100 0.211 0.000 0.959 324 R CB -0.296 30.167 30.300 0.271 0.000 0.856 324 R HN 0.585 nan 8.270 nan 0.000 0.437 325 R N -0.172 120.351 120.500 0.038 0.000 2.096 325 R HA -0.158 4.185 4.340 0.005 0.000 0.235 325 R C 2.008 178.340 176.300 0.054 0.000 1.127 325 R CA 1.406 57.489 56.100 -0.028 0.000 0.968 325 R CB -0.245 29.894 30.300 -0.268 0.000 0.861 325 R HN 0.137 nan 8.270 nan 0.000 0.440 326 F N 0.174 120.023 119.950 -0.167 0.000 2.234 326 F HA -0.024 4.506 4.527 0.005 0.000 0.296 326 F C 1.342 177.102 175.800 -0.067 0.000 1.089 326 F CA 0.762 58.664 58.000 -0.164 0.000 1.343 326 F CB -0.376 38.463 39.000 -0.268 0.000 1.040 326 F HN -0.085 nan 8.300 nan 0.000 0.498 327 F N 0.804 120.702 119.950 -0.087 0.000 2.069 327 F HA -0.145 4.385 4.527 0.005 0.000 0.298 327 F C 2.723 178.451 175.800 -0.121 0.000 1.113 327 F CA 1.287 59.214 58.000 -0.122 0.000 1.214 327 F CB -1.668 37.370 39.000 0.063 0.000 0.978 327 F HN 0.044 nan 8.300 nan 0.000 0.474 328 A N -0.425 122.492 122.820 0.161 0.000 1.908 328 A HA -0.262 4.061 4.320 0.005 0.000 0.218 328 A C 2.183 179.768 177.584 0.002 0.000 1.181 328 A CA 1.714 53.794 52.037 0.072 0.000 0.627 328 A CB -1.526 17.520 19.000 0.076 0.000 0.818 328 A HN 0.399 nan 8.150 nan 0.000 0.445 329 F N 0.506 120.382 119.950 -0.124 0.000 2.134 329 F HA -0.127 4.404 4.527 0.005 0.000 0.299 329 F C 1.883 177.511 175.800 -0.286 0.000 1.097 329 F CA 1.665 59.573 58.000 -0.154 0.000 1.264 329 F CB -0.226 38.733 39.000 -0.070 0.000 1.001 329 F HN 0.152 nan 8.300 nan 0.000 0.479 330 L N 0.239 121.167 121.223 -0.490 0.000 1.976 330 L HA -0.278 4.065 4.340 0.005 0.000 0.209 330 L C 2.296 178.768 176.870 -0.664 0.000 1.071 330 L CA 1.949 56.229 54.840 -0.932 0.000 0.746 330 L CB -1.134 39.891 42.059 -1.723 0.000 0.890 330 L HN 0.207 nan 8.230 nan 0.000 0.432 331 N N -0.260 118.250 118.700 -0.317 0.000 2.184 331 N HA -0.288 4.455 4.740 0.005 0.000 0.190 331 N C 1.784 177.251 175.510 -0.072 0.000 1.011 331 N CA 1.810 54.885 53.050 0.042 0.000 0.867 331 N CB 0.049 38.576 38.487 0.066 0.000 0.993 331 N HN 0.417 nan 8.380 nan 0.000 0.433 332 E N -0.476 119.595 120.200 -0.215 0.000 2.057 332 E HA -0.133 4.220 4.350 0.005 0.000 0.190 332 E C 2.053 178.471 176.600 -0.304 0.000 0.969 332 E CA 0.241 56.508 56.400 -0.221 0.000 0.812 332 E CB -0.144 29.429 29.700 -0.211 0.000 0.777 332 E HN 0.122 nan 8.360 nan 0.000 0.455 333 R N 0.497 120.659 120.500 -0.564 0.000 2.096 333 R HA -0.093 4.250 4.340 0.005 0.000 0.240 333 R C 2.197 178.315 176.300 -0.304 0.000 1.139 333 R CA 2.018 57.773 56.100 -0.575 0.000 0.952 333 R CB -0.367 29.296 30.300 -1.061 0.000 0.854 333 R HN 0.267 nan 8.270 nan 0.000 0.436 334 M N 0.370 119.823 119.600 -0.245 0.000 2.557 334 M HA 0.009 4.491 4.480 0.005 0.000 0.259 334 M C 1.608 177.896 176.300 -0.021 0.000 1.086 334 M CA 0.909 56.167 55.300 -0.070 0.000 1.096 334 M CB -0.710 31.943 32.600 0.088 0.000 1.424 334 M HN 0.299 nan 8.290 nan 0.000 0.488 335 E N 0.798 120.966 120.200 -0.052 0.000 2.333 335 E HA -0.113 4.240 4.350 0.005 0.000 0.198 335 E C 1.633 178.205 176.600 -0.046 0.000 1.007 335 E CA 0.574 56.951 56.400 -0.039 0.000 0.845 335 E CB 0.030 29.699 29.700 -0.052 0.000 0.766 335 E HN 0.499 nan 8.360 nan 0.000 0.507 336 L N 0.244 121.429 121.223 -0.064 0.000 2.558 336 L HA 0.085 4.428 4.340 0.005 0.000 0.225 336 L C 0.138 176.985 176.870 -0.040 0.000 1.128 336 L CA -0.173 54.633 54.840 -0.056 0.000 0.868 336 L CB 0.692 42.708 42.059 -0.072 0.000 1.006 336 L HN -0.085 nan 8.230 nan 0.000 0.454 337 V N 0.597 120.492 119.914 -0.031 0.000 2.439 337 V HA 0.170 4.292 4.120 0.005 0.000 0.282 337 V C -0.003 176.084 176.094 -0.012 0.000 1.039 337 V CA -0.942 61.347 62.300 -0.018 0.000 0.913 337 V CB 1.318 33.138 31.823 -0.006 0.000 0.983 337 V HN 0.193 nan 8.190 nan 0.000 0.460 338 N N 3.613 122.305 118.700 -0.014 0.000 2.411 338 N HA 0.117 4.860 4.740 0.005 0.000 0.261 338 N C 0.640 176.143 175.510 -0.011 0.000 1.248 338 N CA 0.609 53.650 53.050 -0.014 0.000 0.885 338 N CB 0.892 39.371 38.487 -0.014 0.000 1.062 338 N HN 0.905 nan 8.380 nan 0.000 0.471 339 G N 0.000 108.791 108.800 -0.014 0.000 5.446 339 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 339 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 339 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925